N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C27H33FN8OS — CID 25071811

IUPACN-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CCC4(CCN(C)C4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3F)n2)n[nH]1
InChIInChI=1S/C27H33FN8OS/c1-17-13-23(34-33-17)30-22-15-24(36-11-8-27(9-12-36)7-10-35(2)16-27)32-26(31-22)38-21-6-5-19(14-20(21)28)29-25(37)18-3-4-18/h5-6,13-15,18H,3-4,7-12,16H2,1-2H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyZYCXWHJCEWWCCD-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.81
Rot. Bonds7

About N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 25071811) has the molecular formula C27H33FN8OS and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID25071811
Molecular FormulaC27H33FN8OS
Molecular Weight536.68 g/mol
Exact Mass536.25
IUPAC NameN-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2cc(N3CCC4(CCN(C)C4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3F)n2)n[nH]1
InChIInChI=1S/C27H33FN8OS/c1-17-13-23(34-33-17)30-22-15-24(36-11-8-27(9-12-36)7-10-35(2)16-27)32-26(31-22)38-21-6-5-19(14-20(21)28)29-25(37)18-3-4-18/h5-6,13-15,18H,3-4,7-12,16H2,1-2H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyZYCXWHJCEWWCCD-UHFFFAOYSA-N
XLogP4.81
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 25071811) is N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2cc(N3CCC4(CCN(C)C4)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3F)n2)n[nH]1.
What is the InChIKey of N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is ZYCXWHJCEWWCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8OS/c1-17-13-23(34-33-17)30-22-15-24(36-11-8-27(9-12-36)7-10-35(2)16-27)32-26(31-22)38-21-6-5-19(14-20(21)28)29-25(37)18-3-4-18/h5-6,13-15,18H,3-4,7-12,16H2,1-2H3,(H,29,37)(H2,30,31,32,33,34).
What are the key properties of N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 536.68 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 25071811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).