[3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol

C26H32F2N6OS — CID 77446459

IUPAC[3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NC(C)C2CC(F)(F)C2)nc(NC2CCC(CO)C2)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C26H32F2N6OS/c1-13(17-10-26(27,28)11-17)30-25-31-14(2)20(23(34-25)32-18-6-3-15(9-18)12-35)24-33-22-19(36-24)7-8-29-21(22)16-4-5-16/h7-8,13,15-18,35H,3-6,9-12H2,1-2H3,(H2,30,31,32,34)
InChIKeyCQRDOLBKXHGMPV-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.75
Rot. Bonds8

About [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol

[3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 77446459) has the molecular formula C26H32F2N6OS and a molecular weight of 514.65 g/mol. Its IUPAC name is [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID77446459
Molecular FormulaC26H32F2N6OS
Molecular Weight514.65 g/mol
Exact Mass514.23
IUPAC Name[3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NC(C)C2CC(F)(F)C2)nc(NC2CCC(CO)C2)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C26H32F2N6OS/c1-13(17-10-26(27,28)11-17)30-25-31-14(2)20(23(34-25)32-18-6-3-15(9-18)12-35)24-33-22-19(36-24)7-8-29-21(22)16-4-5-16/h7-8,13,15-18,35H,3-6,9-12H2,1-2H3,(H2,30,31,32,34)
InChIKeyCQRDOLBKXHGMPV-UHFFFAOYSA-N
XLogP5.75
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol (CID 77446459) is [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(NC(C)C2CC(F)(F)C2)nc(NC2CCC(CO)C2)c1-c1nc2c(C3CC3)nccc2s1.
What is the InChIKey of [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is CQRDOLBKXHGMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6OS/c1-13(17-10-26(27,28)11-17)30-25-31-14(2)20(23(34-25)32-18-6-3-15(9-18)12-35)24-33-22-19(36-24)7-8-29-21(22)16-4-5-16/h7-8,13,15-18,35H,3-6,9-12H2,1-2H3,(H2,30,31,32,34).
What are the key properties of [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
[3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 514.65 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(3,3-difluorocyclobutyl)ethylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 77446459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).