N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide

C33H42ClN7O4S — CID 129281955

IUPACN-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C33H42ClN7O4S/c1-5-31(42)36-26-19-27(29(45-4)20-28(26)41-17-15-40(16-18-41)23-11-7-6-8-12-23)38-33-35-21-24(34)32(39-33)37-25-13-9-10-14-30(25)46(43,44)22(2)3/h5,9-10,13-14,19-23H,1,6-8,11-12,15-18H2,2-4H3,(H,36,42)(H2,35,37,38,39)
InChIKeyQMJDDWPSSMHPSO-UHFFFAOYSA-N
MW668.26 g/mol
LogP6.39
Rot. Bonds11

About N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide (PubChem CID 129281955) has the molecular formula C33H42ClN7O4S and a molecular weight of 668.26 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide
PubChem CID129281955
Molecular FormulaC33H42ClN7O4S
Molecular Weight668.26 g/mol
Exact Mass667.27
IUPAC NameN-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C33H42ClN7O4S/c1-5-31(42)36-26-19-27(29(45-4)20-28(26)41-17-15-40(16-18-41)23-11-7-6-8-12-23)38-33-35-21-24(34)32(39-33)37-25-13-9-10-14-30(25)46(43,44)22(2)3/h5,9-10,13-14,19-23H,1,6-8,11-12,15-18H2,2-4H3,(H,36,42)(H2,35,37,38,39)
InChIKeyQMJDDWPSSMHPSO-UHFFFAOYSA-N
XLogP6.39
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.26
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide (CID 129281955) is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCN(C2CCCCC2)CC1.
What is the InChIKey of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide?
The InChIKey is QMJDDWPSSMHPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN7O4S/c1-5-31(42)36-26-19-27(29(45-4)20-28(26)41-17-15-40(16-18-41)23-11-7-6-8-12-23)38-33-35-21-24(34)32(39-33)37-25-13-9-10-14-30(25)46(43,44)22(2)3/h5,9-10,13-14,19-23H,1,6-8,11-12,15-18H2,2-4H3,(H,36,42)(H2,35,37,38,39).
What are the key properties of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide?
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide has a molecular weight of 668.26 g/mol, XLogP of 6.39, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-cyclohexylpiperazin-1-yl)-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 129281955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).