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

C23H28BrClN8O — CID 155760480

IUPAC5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)c(Cl)cc1N(c1ncc(Br)c(N)n1)c1cccnc1N(C)C
InChIInChI=1S/C23H28BrClN8O/c1-30(2)22-17(6-5-7-27-22)33(23-28-14-15(24)21(26)29-23)19-12-16(25)18(13-20(19)34-4)32-10-8-31(3)9-11-32/h5-7,12-14H,8-11H2,1-4H3,(H2,26,28,29)
InChIKeyPRHHTLMSQSZGGX-UHFFFAOYSA-N
MW547.89 g/mol
LogP4.17
Rot. Bonds6

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

5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 155760480) has the molecular formula C23H28BrClN8O and a molecular weight of 547.89 g/mol. Its IUPAC name is 5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine
PubChem CID155760480
Molecular FormulaC23H28BrClN8O
Molecular Weight547.89 g/mol
Exact Mass546.13
IUPAC Name5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)c(Cl)cc1N(c1ncc(Br)c(N)n1)c1cccnc1N(C)C
InChIInChI=1S/C23H28BrClN8O/c1-30(2)22-17(6-5-7-27-22)33(23-28-14-15(24)21(26)29-23)19-12-16(25)18(13-20(19)34-4)32-10-8-31(3)9-11-32/h5-7,12-14H,8-11H2,1-4H3,(H2,26,28,29)
InChIKeyPRHHTLMSQSZGGX-UHFFFAOYSA-N
XLogP4.17
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.89
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-bromo-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-[2-(3-methylazetidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
CID 165391438
5-chloro-2-N-(2,3-dihydro-1H-indol-7-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 175424645
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
1-(4-bromo-2-chloro-5-methoxyphenyl)pyrrolidine
CID 168512756
1-(2-chlorophenyl)-4-(3-methoxy-2-pyridinyl)piperazine
CID 171335865
5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 89293941
1-(5-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine
CID 138561291
1-chloro-6-methoxy-4-(4-methylpiperazin-1-yl)isoquinoline
CID 71742713
1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one
CID 155457111
4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 175013188
3,5-dichloro-6-(3-methoxy-2-pyridinyl)pyridin-2-amine
CID 114054154
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9137227

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine (CID 155760480) is 5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine is COc1cc(N2CCN(C)CC2)c(Cl)cc1N(c1ncc(Br)c(N)n1)c1cccnc1N(C)C.
What is the InChIKey of 5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine?
The InChIKey is PRHHTLMSQSZGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN8O/c1-30(2)22-17(6-5-7-27-22)33(23-28-14-15(24)21(26)29-23)19-12-16(25)18(13-20(19)34-4)32-10-8-31(3)9-11-32/h5-7,12-14H,8-11H2,1-4H3,(H2,26,28,29).
What are the key properties of 5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine?
5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 547.89 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[5-chloro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-N-[2-(dimethylamino)-3-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155760480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).