N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C34H46N8O4S — CID 129281614

IUPACN-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C34H46N8O4S/c1-7-32(43)36-27-20-28(30(46-6)21-29(27)42-14-12-25(13-15-42)41-18-16-40(5)17-19-41)38-34-35-22-24(4)33(39-34)37-26-10-8-9-11-31(26)47(44,45)23(2)3/h7-11,20-23,25H,1,12-19H2,2-6H3,(H,36,43)(H2,35,37,38,39)
InChIKeyNYZNKHVANMLLBR-UHFFFAOYSA-N
MW662.86 g/mol
LogP4.80
Rot. Bonds11

About N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 129281614) has the molecular formula C34H46N8O4S and a molecular weight of 662.86 g/mol. Its IUPAC name is N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID129281614
Molecular FormulaC34H46N8O4S
Molecular Weight662.86 g/mol
Exact Mass662.34
IUPAC NameN-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C34H46N8O4S/c1-7-32(43)36-27-20-28(30(46-6)21-29(27)42-14-12-25(13-15-42)41-18-16-40(5)17-19-41)38-34-35-22-24(4)33(39-34)37-26-10-8-9-11-31(26)47(44,45)23(2)3/h7-11,20-23,25H,1,12-19H2,2-6H3,(H,36,43)(H2,35,37,38,39)
InChIKeyNYZNKHVANMLLBR-UHFFFAOYSA-N
XLogP4.80
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 129281614) is N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NYZNKHVANMLLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O4S/c1-7-32(43)36-27-20-28(30(46-6)21-29(27)42-14-12-25(13-15-42)41-18-16-40(5)17-19-41)38-34-35-22-24(4)33(39-34)37-26-10-8-9-11-31(26)47(44,45)23(2)3/h7-11,20-23,25H,1,12-19H2,2-6H3,(H,36,43)(H2,35,37,38,39).
What are the key properties of N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 662.86 g/mol, XLogP of 4.80, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 129281614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).