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

C32H33ClN8O2 — CID 155432383

IUPACN-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2Cl)c1
InChIInChI=1S/C32H33ClN8O2/c1-4-28(42)35-23-8-6-9-24(19-23)36-30-26(31(43)38-29-21(2)7-5-10-27(29)33)20-34-32(39-30)37-22-11-13-25(14-12-22)41-17-15-40(3)16-18-41/h4-14,19-20H,1,15-18H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39)
InChIKeySSPPKKGHYMLVJX-UHFFFAOYSA-N
MW597.12 g/mol
LogP6.05
Rot. Bonds9

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

N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155432383) has the molecular formula C32H33ClN8O2 and a molecular weight of 597.12 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID155432383
Molecular FormulaC32H33ClN8O2
Molecular Weight597.12 g/mol
Exact Mass596.24
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2Cl)c1
InChIInChI=1S/C32H33ClN8O2/c1-4-28(42)35-23-8-6-9-24(19-23)36-30-26(31(43)38-29-21(2)7-5-10-27(29)33)20-34-32(39-30)37-22-11-13-25(14-12-22)41-17-15-40(3)16-18-41/h4-14,19-20H,1,15-18H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39)
InChIKeySSPPKKGHYMLVJX-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': '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-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155432383) is N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2Cl)c1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is SSPPKKGHYMLVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O2/c1-4-28(42)35-23-8-6-9-24(19-23)36-30-26(31(43)38-29-21(2)7-5-10-27(29)33)20-34-32(39-30)37-22-11-13-25(14-12-22)41-17-15-40(3)16-18-41/h4-14,19-20H,1,15-18H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(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-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155432383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).