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

C32H33ClN8O2 — CID 155415493

IUPACN-(2-chloro-6-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccccc2N2CCN(C)CC2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C32H33ClN8O2/c1-4-28(42)35-24-12-5-6-13-25(24)36-30-22(31(43)38-29-21(2)10-9-11-23(29)33)20-34-32(39-30)37-26-14-7-8-15-27(26)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39)
InChIKeyHKUZSBUWXPOZTM-UHFFFAOYSA-N
MW597.12 g/mol
LogP6.05
Rot. Bonds9

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

N-(2-chloro-6-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155415493) has the molecular formula C32H33ClN8O2 and a molecular weight of 597.12 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID155415493
Molecular FormulaC32H33ClN8O2
Molecular Weight597.12 g/mol
Exact Mass596.24
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccccc2N2CCN(C)CC2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C32H33ClN8O2/c1-4-28(42)35-24-12-5-6-13-25(24)36-30-22(31(43)38-29-21(2)10-9-11-23(29)33)20-34-32(39-30)37-26-14-7-8-15-27(26)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39)
InChIKeyHKUZSBUWXPOZTM-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-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155415493) is N-(2-chloro-6-methylphenyl)-2-[2-(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-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccccc2N2CCN(C)CC2)ncc1C(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is HKUZSBUWXPOZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O2/c1-4-28(42)35-24-12-5-6-13-25(24)36-30-22(31(43)38-29-21(2)10-9-11-23(29)33)20-34-32(39-30)37-26-14-7-8-15-27(26)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[2-(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-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155415493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).