5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C24H31BrN8O — CID 155457140

IUPAC5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccncc2N(C)C)n1
InChIInChI=1S/C24H31BrN8O/c1-16-12-19(22(34-5)13-20(16)33-10-8-32(4)9-11-33)29-24-27-14-17(25)23(30-24)28-18-6-7-26-15-21(18)31(2)3/h6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30)
InChIKeyCNSFZTDDTCDREW-UHFFFAOYSA-N
MW527.47 g/mol
LogP4.26
Rot. Bonds7

About 5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 155457140) has the molecular formula C24H31BrN8O and a molecular weight of 527.47 g/mol. Its IUPAC name is 5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID155457140
Molecular FormulaC24H31BrN8O
Molecular Weight527.47 g/mol
Exact Mass526.18
IUPAC Name5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccncc2N(C)C)n1
InChIInChI=1S/C24H31BrN8O/c1-16-12-19(22(34-5)13-20(16)33-10-8-32(4)9-11-33)29-24-27-14-17(25)23(30-24)28-18-6-7-26-15-21(18)31(2)3/h6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30)
InChIKeyCNSFZTDDTCDREW-UHFFFAOYSA-N
XLogP4.26
TPSA81.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 155457140) is 5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccncc2N(C)C)n1.
What is the InChIKey of 5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is CNSFZTDDTCDREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN8O/c1-16-12-19(22(34-5)13-20(16)33-10-8-32(4)9-11-33)29-24-27-14-17(25)23(30-24)28-18-6-7-26-15-21(18)31(2)3/h6-7,12-15H,8-11H2,1-5H3,(H2,26,27,28,29,30).
What are the key properties of 5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 527.47 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155457140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).