N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C32H33ClN8O2 — CID 155415513

IUPACN-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C32H33ClN8O2/c1-4-28(42)36-26-13-5-6-14-27(26)37-30-24(31(43)38-29-21(2)9-7-12-25(29)33)20-34-32(39-30)35-22-10-8-11-23(19-22)41-17-15-40(3)16-18-41/h4-14,19-20H,1,15-18H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyNWGJCNULMFIWBA-UHFFFAOYSA-N
MW597.12 g/mol
LogP6.05
Rot. Bonds9

About N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155415513) has the molecular formula C32H33ClN8O2 and a molecular weight of 597.12 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID155415513
Molecular FormulaC32H33ClN8O2
Molecular Weight597.12 g/mol
Exact Mass596.24
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C32H33ClN8O2/c1-4-28(42)36-26-13-5-6-14-27(26)37-30-24(31(43)38-29-21(2)9-7-12-25(29)33)20-34-32(39-30)35-22-10-8-11-23(19-22)41-17-15-40(3)16-18-41/h4-14,19-20H,1,15-18H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyNWGJCNULMFIWBA-UHFFFAOYSA-N
XLogP6.05
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.12
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155415513) is N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1C(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is NWGJCNULMFIWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O2/c1-4-28(42)36-26-13-5-6-14-27(26)37-30-24(31(43)38-29-21(2)9-7-12-25(29)33)20-34-32(39-30)35-22-10-8-11-23(19-22)41-17-15-40(3)16-18-41/h4-14,19-20H,1,15-18H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 597.12 g/mol, XLogP of 6.05, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155415513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).