N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C33H35ClN8O2 — CID 155415508

IUPACN-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C33H35ClN8O2/c1-5-29(43)37-27-8-6-7-9-28(27)38-31-25(32(44)39-30-22(3)18-21(2)19-26(30)34)20-35-33(40-31)36-23-10-12-24(13-11-23)42-16-14-41(4)15-17-42/h5-13,18-20H,1,14-17H2,2-4H3,(H,37,43)(H,39,44)(H2,35,36,38,40)
InChIKeyYOQHCPPOJBWJPQ-UHFFFAOYSA-N
MW611.15 g/mol
LogP6.36
Rot. Bonds9

About N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155415508) has the molecular formula C33H35ClN8O2 and a molecular weight of 611.15 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID155415508
Molecular FormulaC33H35ClN8O2
Molecular Weight611.15 g/mol
Exact Mass610.26
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C33H35ClN8O2/c1-5-29(43)37-27-8-6-7-9-28(27)38-31-25(32(44)39-30-22(3)18-21(2)19-26(30)34)20-35-33(40-31)36-23-10-12-24(13-11-23)42-16-14-41(4)15-17-42/h5-13,18-20H,1,14-17H2,2-4H3,(H,37,43)(H,39,44)(H2,35,36,38,40)
InChIKeyYOQHCPPOJBWJPQ-UHFFFAOYSA-N
XLogP6.36
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.15
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155415508) is N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is YOQHCPPOJBWJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN8O2/c1-5-29(43)37-27-8-6-7-9-28(27)38-31-25(32(44)39-30-22(3)18-21(2)19-26(30)34)20-35-33(40-31)36-23-10-12-24(13-11-23)42-16-14-41(4)15-17-42/h5-13,18-20H,1,14-17H2,2-4H3,(H,37,43)(H,39,44)(H2,35,36,38,40).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 611.15 g/mol, XLogP of 6.36, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155415508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).