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

C42H44Cl2N12O3 — CID 155142747

IUPAC5-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
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2Oc2ccccc2Nc2nc(Nc3ccc(N4CCNCC4)cc3OC)ncc2Cl)n1
InChIInChI=1S/C42H44Cl2N12O3/c1-57-37-23-27(55-19-15-45-16-20-55)11-13-33(37)51-41-47-25-29(43)39(53-41)49-31-7-3-5-9-35(31)59-36-10-6-4-8-32(36)50-40-30(44)26-48-42(54-40)52-34-14-12-28(24-38(34)58-2)56-21-17-46-18-22-56/h3-14,23-26,45-46H,15-22H2,1-2H3,(H2,47,49,51,53)(H2,48,50,52,54)
InChIKeyJZNAWQZXEXYDEO-UHFFFAOYSA-N
MW835.80 g/mol
LogP8.18
Rot. Bonds14

About 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

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 (PubChem CID 155142747) has the molecular formula C42H44Cl2N12O3 and a molecular weight of 835.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID155142747
Molecular FormulaC42H44Cl2N12O3
Molecular Weight835.80 g/mol
Exact Mass834.30
IUPAC Name5-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
SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2Oc2ccccc2Nc2nc(Nc3ccc(N4CCNCC4)cc3OC)ncc2Cl)n1
InChIInChI=1S/C42H44Cl2N12O3/c1-57-37-23-27(55-19-15-45-16-20-55)11-13-33(37)51-41-47-25-29(43)39(53-41)49-31-7-3-5-9-35(31)59-36-10-6-4-8-32(36)50-40-30(44)26-48-42(54-40)52-34-14-12-28(24-38(34)58-2)56-21-17-46-18-22-56/h3-14,23-26,45-46H,15-22H2,1-2H3,(H2,47,49,51,53)(H2,48,50,52,54)
InChIKeyJZNAWQZXEXYDEO-UHFFFAOYSA-N
XLogP8.18
TPSA157.91 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500835.80
LogP ≤ 58.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 177118070
[2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium
CID 129110471
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-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-N-[2-[methyl(methylsulfanyl)amino]phenyl]pyrimidine-2,4-diamine
CID 166947576
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 177118042
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961
5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310176
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2Oc2ccccc2Nc2nc(Nc3ccc(N4CCNCC4)cc3OC)ncc2Cl)n1.
What is the InChIKey of 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?
The InChIKey is JZNAWQZXEXYDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44Cl2N12O3/c1-57-37-23-27(55-19-15-45-16-20-55)11-13-33(37)51-41-47-25-29(43)39(53-41)49-31-7-3-5-9-35(31)59-36-10-6-4-8-32(36)50-40-30(44)26-48-42(54-40)52-34-14-12-28(24-38(34)58-2)56-21-17-46-18-22-56/h3-14,23-26,45-46H,15-22H2,1-2H3,(H2,47,49,51,53)(H2,48,50,52,54).
What are the key properties of 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?
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 has a molecular weight of 835.80 g/mol, XLogP of 8.18, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155142747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).