2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

C25H28FN7OS — CID 16665349

IUPAC2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C25H28FN7OS/c1-15-10-21(32-31-15)28-20-12-22(33-13-25(26,14-33)17-4-5-17)30-24(29-20)35-19-8-6-18(7-9-19)27-23(34)11-16-2-3-16/h6-10,12,16-17H,2-5,11,13-14H2,1H3,(H,27,34)(H2,28,29,30,31,32)
InChIKeyNYRPKAWZISCHNG-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.08
Rot. Bonds9

About 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 16665349) has the molecular formula C25H28FN7OS and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
PubChem CID16665349
Molecular FormulaC25H28FN7OS
Molecular Weight493.61 g/mol
Exact Mass493.21
IUPAC Name2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C25H28FN7OS/c1-15-10-21(32-31-15)28-20-12-22(33-13-25(26,14-33)17-4-5-17)30-24(29-20)35-19-8-6-18(7-9-19)27-23(34)11-16-2-3-16/h6-10,12,16-17H,2-5,11,13-14H2,1H3,(H,27,34)(H2,28,29,30,31,32)
InChIKeyNYRPKAWZISCHNG-UHFFFAOYSA-N
XLogP5.08
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 16665349) is 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC4CC4)cc3)n2)n[nH]1.
What is the InChIKey of 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is NYRPKAWZISCHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7OS/c1-15-10-21(32-31-15)28-20-12-22(33-13-25(26,14-33)17-4-5-17)30-24(29-20)35-19-8-6-18(7-9-19)27-23(34)11-16-2-3-16/h6-10,12,16-17H,2-5,11,13-14H2,1H3,(H,27,34)(H2,28,29,30,31,32).
What are the key properties of 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?
2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 493.61 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 16665349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).