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

C29H36F3N9OS — CID 25072449

IUPACN-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CCC(N4CCN(C)CC4)CC3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1
InChIInChI=1S/C29H36F3N9OS/c1-19-17-24(38-37-19)34-23-18-25(41-11-7-21(8-12-41)40-15-13-39(2)14-16-40)36-27(35-23)43-22-5-3-20(4-6-22)33-26(42)28(9-10-28)29(30,31)32/h3-6,17-18,21H,7-16H2,1-2H3,(H,33,42)(H2,34,35,36,37,38)
InChIKeySHLAPIQMKIERIS-UHFFFAOYSA-N
MW615.73 g/mol
LogP4.90
Rot. Bonds8

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

N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 25072449) has the molecular formula C29H36F3N9OS and a molecular weight of 615.73 g/mol. Its IUPAC name is N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID25072449
Molecular FormulaC29H36F3N9OS
Molecular Weight615.73 g/mol
Exact Mass615.27
IUPAC NameN-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CCC(N4CCN(C)CC4)CC3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1
InChIInChI=1S/C29H36F3N9OS/c1-19-17-24(38-37-19)34-23-18-25(41-11-7-21(8-12-41)40-15-13-39(2)14-16-40)36-27(35-23)43-22-5-3-20(4-6-22)33-26(42)28(9-10-28)29(30,31)32/h3-6,17-18,21H,7-16H2,1-2H3,(H,33,42)(H2,34,35,36,37,38)
InChIKeySHLAPIQMKIERIS-UHFFFAOYSA-N
XLogP4.90
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 25072449) is N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Cc1cc(Nc2cc(N3CCC(N4CCN(C)CC4)CC3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is SHLAPIQMKIERIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N9OS/c1-19-17-24(38-37-19)34-23-18-25(41-11-7-21(8-12-41)40-15-13-39(2)14-16-40)36-27(35-23)43-22-5-3-20(4-6-22)33-26(42)28(9-10-28)29(30,31)32/h3-6,17-18,21H,7-16H2,1-2H3,(H,33,42)(H2,34,35,36,37,38).
What are the key properties of N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 615.73 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 25072449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).