N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C25H25FN6OS — CID 25117157

IUPACN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1
InChIInChI=1S/C25H25FN6OS/c26-25(17-6-7-17)14-32(15-25)22-13-21(29-20-3-1-2-12-27-20)30-24(31-22)34-19-10-8-18(9-11-19)28-23(33)16-4-5-16/h1-3,8-13,16-17H,4-7,14-15H2,(H,28,33)(H,27,29,30,31)
InChIKeyYWDBFVQRUACTJV-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.05
Rot. Bonds8

About N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 25117157) has the molecular formula C25H25FN6OS and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID25117157
Molecular FormulaC25H25FN6OS
Molecular Weight476.58 g/mol
Exact Mass476.18
IUPAC NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1
InChIInChI=1S/C25H25FN6OS/c26-25(17-6-7-17)14-32(15-25)22-13-21(29-20-3-1-2-12-27-20)30-24(31-22)34-19-10-8-18(9-11-19)28-23(33)16-4-5-16/h1-3,8-13,16-17H,4-7,14-15H2,(H,28,33)(H,27,29,30,31)
InChIKeyYWDBFVQRUACTJV-UHFFFAOYSA-N
XLogP5.05
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(Methylsulfanyl)phenyl]-1-(pyrimidin-2-YL)piperidine-4-carboxamide
CID 16014611
N-(4-Fluorophenyl)-2-{[6-(3-methylpiperidin-1-YL)pyrimidin-4-YL]sulfanyl}acetamide
CID 50841148
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 134796669
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 134798773
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-pyridin-3-ylsulfanylphenyl)acetamide
CID 155542708
N-(4-fluorophenyl)-2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]sulfanyl}acetamide
CID 49662112
4-[(4-Fluorophenyl)thio]-6-[3-(3-pyridinyl)-1-azetidinyl]-2-pyrimidinamine
CID 56886548
N-(4-(4-(1,2,4-thiadiazol-5-ylamino)-6-(3-cyclopropyl-3-fluoroazetidin-1y1)pyrimidin-2-ylthio)phenyl)-3,3,3-trifluoropropanamide
CID 25052722
N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]propanamide
CID 25052746
N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 25103434
N-(4-(4-(3-Cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-ylthio)phenyl)-3,3,3-trifluoropropanamide
CID 25117155
N-(4-(4-(1,2,4-Thiadiazol-5-ylamino)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)pyrimidin-2-ylthio)phenyl)cyclopropanecarboxamide
CID 25117156

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 25117157) is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is O=C(Nc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC(F)(C4CC4)C3)n2)cc1)C1CC1.
What is the InChIKey of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is YWDBFVQRUACTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6OS/c26-25(17-6-7-17)14-32(15-25)22-13-21(29-20-3-1-2-12-27-20)30-24(31-22)34-19-10-8-18(9-11-19)28-23(33)16-4-5-16/h1-3,8-13,16-17H,4-7,14-15H2,(H,28,33)(H,27,29,30,31).
What are the key properties of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 476.58 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25117157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).