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

C31H40ClN7O4S — CID 129281957

IUPACN-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1N1CCN(CC)CC1
InChIInChI=1S/C31H40ClN7O4S/c1-7-29(40)34-24-17-25(27(43-20(3)4)18-26(24)39-15-13-38(8-2)14-16-39)36-31-33-19-22(32)30(37-31)35-23-11-9-10-12-28(23)44(41,42)21(5)6/h7,9-12,17-21H,1,8,13-16H2,2-6H3,(H,34,40)(H2,33,35,36,37)
InChIKeyHRKFMTRBZMYXEE-UHFFFAOYSA-N
MW642.23 g/mol
LogP5.85
Rot. Bonds12

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

N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide (PubChem CID 129281957) has the molecular formula C31H40ClN7O4S and a molecular weight of 642.23 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide
PubChem CID129281957
Molecular FormulaC31H40ClN7O4S
Molecular Weight642.23 g/mol
Exact Mass641.26
IUPAC NameN-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1N1CCN(CC)CC1
InChIInChI=1S/C31H40ClN7O4S/c1-7-29(40)34-24-17-25(27(43-20(3)4)18-26(24)39-15-13-38(8-2)14-16-39)36-31-33-19-22(32)30(37-31)35-23-11-9-10-12-28(23)44(41,42)21(5)6/h7,9-12,17-21H,1,8,13-16H2,2-6H3,(H,34,40)(H2,33,35,36,37)
InChIKeyHRKFMTRBZMYXEE-UHFFFAOYSA-N
XLogP5.85
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.23
LogP ≤ 55.85
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-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide (CID 129281957) is N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1N1CCN(CC)CC1.
What is the InChIKey of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide?
The InChIKey is HRKFMTRBZMYXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O4S/c1-7-29(40)34-24-17-25(27(43-20(3)4)18-26(24)39-15-13-38(8-2)14-16-39)36-31-33-19-22(32)30(37-31)35-23-11-9-10-12-28(23)44(41,42)21(5)6/h7,9-12,17-21H,1,8,13-16H2,2-6H3,(H,34,40)(H2,33,35,36,37).
What are the key properties of N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide?
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide has a molecular weight of 642.23 g/mol, XLogP of 5.85, 12 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-ethylpiperazin-1-yl)-4-propan-2-yloxyphenyl]prop-2-enamide is sourced from PubChem (CID 129281957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).