[3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol

C26H29FN6OS — CID 91078681

IUPAC[3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NC(C)c2cccc(F)c2)nc(NC2CCC(CO)C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H29FN6OS/c1-14(18-5-4-6-19(27)12-18)29-26-30-15(2)22(24(33-26)31-20-8-7-17(11-20)13-34)25-32-23-16(3)28-10-9-21(23)35-25/h4-6,9-10,12,14,17,20,34H,7-8,11,13H2,1-3H3,(H2,29,30,31,33)
InChIKeyJBVVHLGPXQICKV-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.65
Rot. Bonds7

About [3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol

[3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 91078681) has the molecular formula C26H29FN6OS and a molecular weight of 492.62 g/mol. Its IUPAC name is [3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID91078681
Molecular FormulaC26H29FN6OS
Molecular Weight492.62 g/mol
Exact Mass492.21
IUPAC Name[3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NC(C)c2cccc(F)c2)nc(NC2CCC(CO)C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H29FN6OS/c1-14(18-5-4-6-19(27)12-18)29-26-30-15(2)22(24(33-26)31-20-8-7-17(11-20)13-34)25-32-23-16(3)28-10-9-21(23)35-25/h4-6,9-10,12,14,17,20,34H,7-8,11,13H2,1-3H3,(H2,29,30,31,33)
InChIKeyJBVVHLGPXQICKV-UHFFFAOYSA-N
XLogP5.65
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 91078681) is [3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(NC(C)c2cccc(F)c2)nc(NC2CCC(CO)C2)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of [3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is JBVVHLGPXQICKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6OS/c1-14(18-5-4-6-19(27)12-18)29-26-30-15(2)22(24(33-26)31-20-8-7-17(11-20)13-34)25-32-23-16(3)28-10-9-21(23)35-25/h4-6,9-10,12,14,17,20,34H,7-8,11,13H2,1-3H3,(H2,29,30,31,33).
What are the key properties of [3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 492.62 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[1-(3-fluorophenyl)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 91078681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).