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

C28H33F3N8O2S — CID 25072756

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1
InChIInChI=1S/C28H33F3N8O2S/c1-18-16-23(37-36-18)33-22-17-24(39-10-6-20(7-11-39)38-12-14-41-15-13-38)35-26(34-22)42-21-4-2-19(3-5-21)32-25(40)27(8-9-27)28(29,30)31/h2-5,16-17,20H,6-15H2,1H3,(H,32,40)(H2,33,34,35,36,37)
InChIKeyPOKMDTCFBPZOCS-UHFFFAOYSA-N
MW602.69 g/mol
LogP4.98
Rot. Bonds8

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

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 25072756) has the molecular formula C28H33F3N8O2S and a molecular weight of 602.69 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID25072756
Molecular FormulaC28H33F3N8O2S
Molecular Weight602.69 g/mol
Exact Mass602.24
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1
InChIInChI=1S/C28H33F3N8O2S/c1-18-16-23(37-36-18)33-22-17-24(39-10-6-20(7-11-39)38-12-14-41-15-13-38)35-26(34-22)42-21-4-2-19(3-5-21)32-25(40)27(8-9-27)28(29,30)31/h2-5,16-17,20H,6-15H2,1H3,(H,32,40)(H2,33,34,35,36,37)
InChIKeyPOKMDTCFBPZOCS-UHFFFAOYSA-N
XLogP4.98
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)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 N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 25072756) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Cc1cc(Nc2cc(N3CCC(N4CCOCC4)CC3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is POKMDTCFBPZOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8O2S/c1-18-16-23(37-36-18)33-22-17-24(39-10-6-20(7-11-39)38-12-14-41-15-13-38)35-26(34-22)42-21-4-2-19(3-5-21)32-25(40)27(8-9-27)28(29,30)31/h2-5,16-17,20H,6-15H2,1H3,(H,32,40)(H2,33,34,35,36,37).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 602.69 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 25072756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).