2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol

C17H19FN10O — CID 45275365

IUPAC2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2cnn(CCO)c2n1)c1ncc(F)cn1
InChIInChI=1S/C17H19FN10O/c1-10(14-19-5-11(18)6-20-14)23-17-25-15(24-13-8-27(2)9-21-13)12-7-22-28(3-4-29)16(12)26-17/h5-10,29H,3-4H2,1-2H3,(H2,23,24,25,26)/t10-/m0/s1
InChIKeyZWSYQHCFPRSCLV-JTQLQIEISA-N
MW398.41 g/mol
LogP1.40
Rot. Bonds7

About 2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol

2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (PubChem CID 45275365) has the molecular formula C17H19FN10O and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
PubChem CID45275365
Molecular FormulaC17H19FN10O
Molecular Weight398.41 g/mol
Exact Mass398.17
IUPAC Name2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2cnn(CCO)c2n1)c1ncc(F)cn1
InChIInChI=1S/C17H19FN10O/c1-10(14-19-5-11(18)6-20-14)23-17-25-15(24-13-8-27(2)9-21-13)12-7-22-28(3-4-29)16(12)26-17/h5-10,29H,3-4H2,1-2H3,(H2,23,24,25,26)/t10-/m0/s1
InChIKeyZWSYQHCFPRSCLV-JTQLQIEISA-N
XLogP1.40
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methyl-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
CID 46175461
7-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[2,3-d]pyrimidine-2,4-diamine
CID 45275680
2-N-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
CID 46175459
5-N-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-methyl-7-N-(1-methylimidazol-4-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 67331638
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70900693
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine
CID 45275469
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 45275254
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-1-methyl-4-[(1-methylimidazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 58398880
6-(benzhydrylideneamino)-2-N-[1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
CID 91031059
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 67300476
2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[2,3-d]pyrimidine-2,4-diamine
CID 70900712
5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
CID 75162298

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The IUPAC name of 2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (CID 45275365) is 2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol.
What is the SMILES notation for 2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The canonical SMILES for 2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is C[C@H](Nc1nc(Nc2cn(C)cn2)c2cnn(CCO)c2n1)c1ncc(F)cn1.
What is the InChIKey of 2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The InChIKey is ZWSYQHCFPRSCLV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19FN10O/c1-10(14-19-5-11(18)6-20-14)23-17-25-15(24-13-8-27(2)9-21-13)12-7-22-28(3-4-29)16(12)26-17/h5-10,29H,3-4H2,1-2H3,(H2,23,24,25,26)/t10-/m0/s1.
What are the key properties of 2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol has a molecular weight of 398.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-4-[(1-methylimidazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is sourced from PubChem (CID 45275365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).