[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C21H26FN9O2 — CID 68887567

IUPAC[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCCC2CO)ncn1
InChIInChI=1S/C21H26FN9O2/c22-16-10-14(29-6-8-33-9-7-29)3-4-17(16)26-21-27-20(23)31(28-21)19-11-18(24-13-25-19)30-5-1-2-15(30)12-32/h3-4,10-11,13,15,32H,1-2,5-9,12H2,(H3,23,26,27,28)
InChIKeyGKYSQKRZWQNSQT-UHFFFAOYSA-N
MW455.50 g/mol
LogP1.32
Rot. Bonds6

About [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 68887567) has the molecular formula C21H26FN9O2 and a molecular weight of 455.50 g/mol. Its IUPAC name is [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID68887567
Molecular FormulaC21H26FN9O2
Molecular Weight455.50 g/mol
Exact Mass455.22
IUPAC Name[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCCC2CO)ncn1
InChIInChI=1S/C21H26FN9O2/c22-16-10-14(29-6-8-33-9-7-29)3-4-17(16)26-21-27-20(23)31(28-21)19-11-18(24-13-25-19)30-5-1-2-15(30)12-32/h3-4,10-11,13,15,32H,1-2,5-9,12H2,(H3,23,26,27,28)
InChIKeyGKYSQKRZWQNSQT-UHFFFAOYSA-N
XLogP1.32
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
CID 58976139
[(2R)-1-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]pyrrolidin-2-yl]methanol
CID 58976657
[1-[6-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133297397
3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 58976216
ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 58976640
1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione
CID 25242525
1-(6-chloropyrimidin-4-yl)-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine
CID 87613278
1-[6-[(2,5-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976410
[1-[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methanol
CID 80777418
3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine
CID 161490281
[1-[6-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]piperidin-2-yl]methanol
CID 126798700
[(2S)-1-(6-thiomorpholin-4-ylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 95763979

Frequently Asked Questions

What is the IUPAC name of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 68887567) is [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCCC2CO)ncn1.
What is the InChIKey of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is GKYSQKRZWQNSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN9O2/c22-16-10-14(29-6-8-33-9-7-29)3-4-17(16)26-21-27-20(23)31(28-21)19-11-18(24-13-25-19)30-5-1-2-15(30)12-32/h3-4,10-11,13,15,32H,1-2,5-9,12H2,(H3,23,26,27,28).
What are the key properties of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 455.50 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 68887567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).