2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide

C27H32F2N8O2S — CID 25073069

IUPAC2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C27H32F2N8O2S/c1-17-14-23(35-34-17)31-22-15-24(37-8-6-19(7-9-37)36-10-12-39-13-11-36)33-26(32-22)40-20-4-2-18(3-5-20)30-25(38)21-16-27(21,28)29/h2-5,14-15,19,21H,6-13,16H2,1H3,(H,30,38)(H2,31,32,33,34,35)
InChIKeyRYEJCRYEDVKPPO-UHFFFAOYSA-N
MW570.67 g/mol
LogP4.30
Rot. Bonds8

About 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide

2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide (PubChem CID 25073069) has the molecular formula C27H32F2N8O2S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide
PubChem CID25073069
Molecular FormulaC27H32F2N8O2S
Molecular Weight570.67 g/mol
Exact Mass570.23
IUPAC Name2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C27H32F2N8O2S/c1-17-14-23(35-34-17)31-22-15-24(37-8-6-19(7-9-37)36-10-12-39-13-11-36)33-26(32-22)40-20-4-2-18(3-5-20)30-25(38)21-16-27(21,28)29/h2-5,14-15,19,21H,6-13,16H2,1H3,(H,30,38)(H2,31,32,33,34,35)
InChIKeyRYEJCRYEDVKPPO-UHFFFAOYSA-N
XLogP4.30
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

Tozasertib
CID 5494449
N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 10094689
N-(4-(4-(4-ethylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10322308
N-(4-(4-(4-cyclopropylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10412796
N-(4-(4-(4-tert-butylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 10435854
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 10003961
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-morpholinopyrimidin-2-ylthio)phenyl)propionamide
CID 10094732
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(piperidin-1-yl)pyrimidin-2-ylthio)phenyl)propionamide
CID 10252549
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-ylthio)phenyl)propionamide
CID 10343860
N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(piperazin-1-yl)pyrimidin-2-ylthio)phenyl)propionamide
CID 10388447
N-(4-(4-(azetidin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)propionamide
CID 16719269
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 68098969

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide (CID 25073069) is 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide is Cc1cc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide?
The InChIKey is RYEJCRYEDVKPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O2S/c1-17-14-23(35-34-17)31-22-15-24(37-8-6-19(7-9-37)36-10-12-39-13-11-36)33-26(32-22)40-20-4-2-18(3-5-20)30-25(38)21-16-27(21,28)29/h2-5,14-15,19,21H,6-13,16H2,1H3,(H,30,38)(H2,31,32,33,34,35).
What are the key properties of 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide?
2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide has a molecular weight of 570.67 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 25073069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).