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

C25H30F2N6OS — CID 77446932

IUPAC[3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NCC2CC(F)(F)C2)nc(NC2CCC(CO)C2)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C25H30F2N6OS/c1-13-19(23-32-21-18(35-23)6-7-28-20(21)16-3-4-16)22(31-17-5-2-14(8-17)12-34)33-24(30-13)29-11-15-9-25(26,27)10-15/h6-7,14-17,34H,2-5,8-12H2,1H3,(H2,29,30,31,33)
InChIKeyNEBSRMRCPNTBEM-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.36
Rot. Bonds8

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

[3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 77446932) has the molecular formula C25H30F2N6OS and a molecular weight of 500.62 g/mol. Its IUPAC name is [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(3,3-difluorocyclobutyl)methylamino]-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-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID77446932
Molecular FormulaC25H30F2N6OS
Molecular Weight500.62 g/mol
Exact Mass500.22
IUPAC Name[3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NCC2CC(F)(F)C2)nc(NC2CCC(CO)C2)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C25H30F2N6OS/c1-13-19(23-32-21-18(35-23)6-7-28-20(21)16-3-4-16)22(31-17-5-2-14(8-17)12-34)33-24(30-13)29-11-15-9-25(26,27)10-15/h6-7,14-17,34H,2-5,8-12H2,1H3,(H2,29,30,31,33)
InChIKeyNEBSRMRCPNTBEM-UHFFFAOYSA-N
XLogP5.36
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(3,3-difluorocyclobutyl)methylamino]-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-[(3,3-difluorocyclobutyl)methylamino]-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-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol (CID 77446932) is [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(3,3-difluorocyclobutyl)methylamino]-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-[(3,3-difluorocyclobutyl)methylamino]-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-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(NCC2CC(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-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is NEBSRMRCPNTBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6OS/c1-13-19(23-32-21-18(35-23)6-7-28-20(21)16-3-4-16)22(31-17-5-2-14(8-17)12-34)33-24(30-13)29-11-15-9-25(26,27)10-15/h6-7,14-17,34H,2-5,8-12H2,1H3,(H2,29,30,31,33).
What are the key properties of [3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol?
[3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 500.62 g/mol, XLogP of 5.36, 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-[(3,3-difluorocyclobutyl)methylamino]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 77446932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).