4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine

C22H28N7+ — CID 143702251

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(C3CC[NH2+]CC3)cc2)n1
InChIInChI=1S/C22H27N7/c1-14-12-20(26-21-13-19(28-29-21)17-2-3-17)27-22(24-14)25-18-6-4-15(5-7-18)16-8-10-23-11-9-16/h4-7,12-13,16-17,23H,2-3,8-11H2,1H3,(H3,24,25,26,27,28,29)/p+1
InChIKeyCSAXTAFNPUJWLH-UHFFFAOYSA-O
MW390.52 g/mol
LogP3.31
Rot. Bonds6

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 143702251) has the molecular formula C22H28N7+ and a molecular weight of 390.52 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID143702251
Molecular FormulaC22H28N7+
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(C3CC[NH2+]CC3)cc2)n1
InChIInChI=1S/C22H27N7/c1-14-12-20(26-21-13-19(28-29-21)17-2-3-17)27-22(24-14)25-18-6-4-15(5-7-18)16-8-10-23-11-9-16/h4-7,12-13,16-17,23H,2-3,8-11H2,1H3,(H3,24,25,26,27,28,29)/p+1
InChIKeyCSAXTAFNPUJWLH-UHFFFAOYSA-O
XLogP3.31
TPSA95.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetonitrile
CID 45111333
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 59757942
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenoxy]-N-[2-(diethylamino)ethyl]acetamide
CID 59758135
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea;1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(3-methylphenyl)urea
CID 163441820
2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl]amino]phenyl]acetonitrile
CID 23624249
2-N-[4-(2-aminopropan-2-yl)phenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 71058238
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 11588399
6-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylpyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 59758114
2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
CID 59758180
1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea
CID 118888864
4-cyclopropyl-N-(4-fluorophenyl)-6-methylpyrimidin-2-amine
CID 19874092
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propanoyl-methylazanium
CID 143702294

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine (CID 143702251) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(C3CC[NH2+]CC3)cc2)n1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is CSAXTAFNPUJWLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N7/c1-14-12-20(26-21-13-19(28-29-21)17-2-3-17)27-22(24-14)25-18-6-4-15(5-7-18)16-8-10-23-11-9-16/h4-7,12-13,16-17,23H,2-3,8-11H2,1H3,(H3,24,25,26,27,28,29)/p+1.
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 390.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-N-(4-piperidin-1-ium-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143702251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).