N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C27H32BrN7O — CID 169088888

IUPACN-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(Br)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCC1
InChIInChI=1S/C27H32BrN7O/c1-18-5-3-8-23(28)24(18)32-26(36)22-17-29-27(33-25(22)30-19-6-4-7-19)31-20-9-11-21(12-10-20)35-15-13-34(2)14-16-35/h3,5,8-12,17,19H,4,6-7,13-16H2,1-2H3,(H,32,36)(H2,29,30,31,33)
InChIKeyFVBUVXWIUOTLMQ-UHFFFAOYSA-N
MW550.51 g/mol
LogP5.26
Rot. Bonds7

About N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 169088888) has the molecular formula C27H32BrN7O and a molecular weight of 550.51 g/mol. Its IUPAC name is N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID169088888
Molecular FormulaC27H32BrN7O
Molecular Weight550.51 g/mol
Exact Mass549.19
IUPAC NameN-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(Br)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCC1
InChIInChI=1S/C27H32BrN7O/c1-18-5-3-8-23(28)24(18)32-26(36)22-17-29-27(33-25(22)30-19-6-4-7-19)31-20-9-11-21(12-10-20)35-15-13-34(2)14-16-35/h3,5,8-12,17,19H,4,6-7,13-16H2,1-2H3,(H,32,36)(H2,29,30,31,33)
InChIKeyFVBUVXWIUOTLMQ-UHFFFAOYSA-N
XLogP5.26
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 169088888) is N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is Cc1cccc(Br)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCC1.
What is the InChIKey of N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is FVBUVXWIUOTLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN7O/c1-18-5-3-8-23(28)24(18)32-26(36)22-17-29-27(33-25(22)30-19-6-4-7-19)31-20-9-11-21(12-10-20)35-15-13-34(2)14-16-35/h3,5,8-12,17,19H,4,6-7,13-16H2,1-2H3,(H,32,36)(H2,29,30,31,33).
What are the key properties of N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 550.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-methylphenyl)-4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 169088888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).