2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol

C24H28Cl2N6O2 — CID 177118070

IUPAC2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(Cl)cc2C(C)(C)O)n1
InChIInChI=1S/C24H28Cl2N6O2/c1-24(2,33)17-12-15(25)4-6-19(17)29-22-18(26)14-28-23(31-22)30-20-7-5-16(13-21(20)34-3)32-10-8-27-9-11-32/h4-7,12-14,27,33H,8-11H2,1-3H3,(H2,28,29,30,31)
InChIKeyXKOLLDODNPSFDM-UHFFFAOYSA-N
MW503.43 g/mol
LogP4.92
Rot. Bonds7

About 2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol

2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol (PubChem CID 177118070) has the molecular formula C24H28Cl2N6O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
PubChem CID177118070
Molecular FormulaC24H28Cl2N6O2
Molecular Weight503.43 g/mol
Exact Mass502.17
IUPAC Name2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(Cl)cc2C(C)(C)O)n1
InChIInChI=1S/C24H28Cl2N6O2/c1-24(2,33)17-12-15(25)4-6-19(17)29-22-18(26)14-28-23(31-22)30-20-7-5-16(13-21(20)34-3)32-10-8-27-9-11-32/h4-7,12-14,27,33H,8-11H2,1-3H3,(H2,28,29,30,31)
InChIKeyXKOLLDODNPSFDM-UHFFFAOYSA-N
XLogP4.92
TPSA94.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-(tert-butylamino)phenyl]piperazin-1-yl]ethanone
CID 72547226
5-chloro-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
CID 172810197
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
CID 153308226
5-chloro-2-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310257
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyphenyl]-5-chloro-4-methylpyrimidin-2-amine
CID 118297599
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 177118042

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol?
The IUPAC name of 2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol (CID 177118070) is 2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol.
What is the SMILES notation for 2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol?
The canonical SMILES for 2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol is COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccc(Cl)cc2C(C)(C)O)n1.
What is the InChIKey of 2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol?
The InChIKey is XKOLLDODNPSFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N6O2/c1-24(2,33)17-12-15(25)4-6-19(17)29-22-18(26)14-28-23(31-22)30-20-7-5-16(13-21(20)34-3)32-10-8-27-9-11-32/h4-7,12-14,27,33H,8-11H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol?
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol has a molecular weight of 503.43 g/mol, XLogP of 4.92, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 177118070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).