[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine

C71H81N26O3S+ — CID 159968927

IUPAC[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCN1CCOC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC[C@H]4CCNC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4nn[n+](C(=O)N5CC[C@@H](O)C5)s4)c(NCC4CNC4)n3)c2)cn1
InChIInChI=1S/C24H26N10O2S.C24H28N8O.C23H26N8/c1-32-13-18(11-28-32)16-3-2-4-17(7-16)21-27-12-20(22(29-21)26-10-15-8-25-9-15)23-30-31-34(37-23)24(36)33-6-5-19(35)14-33;1-30-7-8-33-21(16-30)12-25-24-22(20-11-28-32(3)15-20)13-26-23(29-24)18-6-4-5-17(9-18)19-10-27-31(2)14-19;1-30-9-7-21(29-30)20-14-26-22(28-23(20)25-12-16-6-8-24-11-16)18-5-3-4-17(10-18)19-13-27-31(2)15-19/h2-4,7,11-13,15,19,25,35H,5-6,8-10,14H2,1H3;4-6,9-11,13-15,21H,7-8,12,16H2,1-3H3,(H,25,26,29);3-5,7,9-10,13-16,24H,6,8,11-12H2,1-2H3,(H,25,26,28)/p+1/t19-;;16-/m1.0/s1
InChIKeyDMMKXJGEMLHJSW-XIEQSIEGSA-O
MW1378.67 g/mol
LogP6.67
Rot. Bonds18

About [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine

[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 159968927) has the molecular formula C71H81N26O3S+ and a molecular weight of 1378.67 g/mol. Its IUPAC name is [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID159968927
Molecular FormulaC71H81N26O3S+
Molecular Weight1378.67 g/mol
Exact Mass1377.67
IUPAC Name[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine
SMILESCN1CCOC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC[C@H]4CCNC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4nn[n+](C(=O)N5CC[C@@H](O)C5)s4)c(NCC4CNC4)n3)c2)cn1
InChIInChI=1S/C24H26N10O2S.C24H28N8O.C23H26N8/c1-32-13-18(11-28-32)16-3-2-4-17(7-16)21-27-12-20(22(29-21)26-10-15-8-25-9-15)23-30-31-34(37-23)24(36)33-6-5-19(35)14-33;1-30-7-8-33-21(16-30)12-25-24-22(20-11-28-32(3)15-20)13-26-23(29-24)18-6-4-5-17(9-18)19-10-27-31(2)14-19;1-30-9-7-21(29-30)20-14-26-22(28-23(20)25-12-16-6-8-24-11-16)18-5-3-4-17(10-18)19-13-27-31(2)15-19/h2-4,7,11-13,15,19,25,35H,5-6,8-10,14H2,1H3;4-6,9-11,13-15,21H,7-8,12,16H2,1-3H3,(H,25,26,29);3-5,7,9-10,13-16,24H,6,8,11-12H2,1-2H3,(H,25,26,28)/p+1/t19-;;16-/m1.0/s1
InChIKeyDMMKXJGEMLHJSW-XIEQSIEGSA-O
XLogP6.67
TPSA309.26 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001378.67
LogP ≤ 56.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine with MolForge

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Related Compounds

5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 121357806
(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol
CID 121357817
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;hydrochloride
CID 121347892
4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 121357779
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 121357778
4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 121357847
1-(3-hydroxypyrrolidin-1-yl)-2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethanone
CID 72944763
N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357744
N-[(2-aminocyclopentyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121347814
N-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonylmethyl)-9-bicyclo[3.3.1]nonanyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
CID 159069753
(1S,2S,6R)-2-fluoro-6-[3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propyl]cyclohexan-1-ol
CID 146245641
1-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]but-3-ene-1,3-diamine
CID 135243598

Frequently Asked Questions

What is the IUPAC name of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine (CID 159968927) is [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine is CN1CCOC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC[C@H]4CCNC4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4nn[n+](C(=O)N5CC[C@@H](O)C5)s4)c(NCC4CNC4)n3)c2)cn1.
What is the InChIKey of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is DMMKXJGEMLHJSW-XIEQSIEGSA-O. The full InChI is InChI=1S/C24H26N10O2S.C24H28N8O.C23H26N8/c1-32-13-18(11-28-32)16-3-2-4-17(7-16)21-27-12-20(22(29-21)26-10-15-8-25-9-15)23-30-31-34(37-23)24(36)33-6-5-19(35)14-33;1-30-7-8-33-21(16-30)12-25-24-22(20-11-28-32(3)15-20)13-26-23(29-24)18-6-4-5-17(9-18)19-10-27-31(2)14-19;1-30-9-7-21(29-30)20-14-26-22(28-23(20)25-12-16-6-8-24-11-16)18-5-3-4-17(10-18)19-13-27-31(2)15-19/h2-4,7,11-13,15,19,25,35H,5-6,8-10,14H2,1H3;4-6,9-11,13-15,21H,7-8,12,16H2,1-3H3,(H,25,26,29);3-5,7,9-10,13-16,24H,6,8,11-12H2,1-2H3,(H,25,26,28)/p+1/t19-;;16-/m1.0/s1.
What are the key properties of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine?
[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 1378.67 g/mol, XLogP of 6.67, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]thiatriazol-2-ium-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 159968927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).