2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile

C30H31FN8O3S — CID 90366221

IUPAC2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile
SMILESCc1nc(NCC2C3CN(c4ccc(F)cc4C#N)C[C@@H]23)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C30H31FN8O3S/c1-14-25(29-37-22-10-33-5-4-24(22)43-29)28(36-21-7-16(13-40)26(41)27(21)42)38-30(35-14)34-9-18-19-11-39(12-20(18)19)23-3-2-17(31)6-15(23)8-32/h2-6,10,16,18-21,26-27,40-42H,7,9,11-13H2,1H3,(H2,34,35,36,38)/t16-,18?,19+,20?,21-,26-,27+/m1/s1
InChIKeyPSOCHPHFLYEKHU-BKBHJEBFSA-N
MW602.70 g/mol
LogP2.78
Rot. Bonds8

About 2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile

2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile (PubChem CID 90366221) has the molecular formula C30H31FN8O3S and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile
PubChem CID90366221
Molecular FormulaC30H31FN8O3S
Molecular Weight602.70 g/mol
Exact Mass602.22
IUPAC Name2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile
SMILESCc1nc(NCC2C3CN(c4ccc(F)cc4C#N)C[C@@H]23)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C30H31FN8O3S/c1-14-25(29-37-22-10-33-5-4-24(22)43-29)28(36-21-7-16(13-40)26(41)27(21)42)38-30(35-14)34-9-18-19-11-39(12-20(18)19)23-3-2-17(31)6-15(23)8-32/h2-6,10,16,18-21,26-27,40-42H,7,9,11-13H2,1H3,(H2,34,35,36,38)/t16-,18?,19+,20?,21-,26-,27+/m1/s1
InChIKeyPSOCHPHFLYEKHU-BKBHJEBFSA-N
XLogP2.78
TPSA163.34 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile (CID 90366221) is 2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile is Cc1nc(NCC2C3CN(c4ccc(F)cc4C#N)C[C@@H]23)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.
What is the InChIKey of 2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile?
The InChIKey is PSOCHPHFLYEKHU-BKBHJEBFSA-N. The full InChI is InChI=1S/C30H31FN8O3S/c1-14-25(29-37-22-10-33-5-4-24(22)43-29)28(36-21-7-16(13-40)26(41)27(21)42)38-30(35-14)34-9-18-19-11-39(12-20(18)19)23-3-2-17(31)6-15(23)8-32/h2-6,10,16,18-21,26-27,40-42H,7,9,11-13H2,1H3,(H2,34,35,36,38)/t16-,18?,19+,20?,21-,26-,27+/m1/s1.
What are the key properties of 2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile?
2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile has a molecular weight of 602.70 g/mol, XLogP of 2.78, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-6-[[[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 90366221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).