1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol

C29H39ClN7O5P — CID 145316969

IUPAC1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol
SMILESCOc1cc(N2CCC(N3C(O)(O)CN(C)CC3(O)O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1
InChIInChI=1S/C29H39ClN7O5P/c1-35-17-28(38,39)37(29(40,41)18-35)19-11-13-36(14-12-19)20-9-10-22(24(15-20)42-2)33-27-31-16-21(30)26(34-27)32-23-7-5-6-8-25(23)43(3)4/h5-10,15-16,19,38-41H,11-14,17-18H2,1-4H3,(H2,31,32,33,34)
InChIKeyJWXPTIZNTWAHNA-UHFFFAOYSA-N
MW632.10 g/mol
LogP2.49
Rot. Bonds8

About 1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol

1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol (PubChem CID 145316969) has the molecular formula C29H39ClN7O5P and a molecular weight of 632.10 g/mol. Its IUPAC name is 1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol.

Molecular Properties

Compound Name1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol
PubChem CID145316969
Molecular FormulaC29H39ClN7O5P
Molecular Weight632.10 g/mol
Exact Mass631.24
IUPAC Name1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol
SMILESCOc1cc(N2CCC(N3C(O)(O)CN(C)CC3(O)O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1
InChIInChI=1S/C29H39ClN7O5P/c1-35-17-28(38,39)37(29(40,41)18-35)19-11-13-36(14-12-19)20-9-10-22(24(15-20)42-2)33-27-31-16-21(30)26(34-27)32-23-7-5-6-8-25(23)43(3)4/h5-10,15-16,19,38-41H,11-14,17-18H2,1-4H3,(H2,31,32,33,34)
InChIKeyJWXPTIZNTWAHNA-UHFFFAOYSA-N
XLogP2.49
TPSA149.71 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.10
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde
CID 166947531
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
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
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 166947597
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
5-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171094319
5-chloro-4-N-(4-dimethylphosphanyl-1-benzothiophen-5-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 146622832
5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170309893
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
5-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione
CID 175543283

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol?
The IUPAC name of 1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol (CID 145316969) is 1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol.
What is the SMILES notation for 1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol?
The canonical SMILES for 1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol is COc1cc(N2CCC(N3C(O)(O)CN(C)CC3(O)O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1.
What is the InChIKey of 1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol?
The InChIKey is JWXPTIZNTWAHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN7O5P/c1-35-17-28(38,39)37(29(40,41)18-35)19-11-13-36(14-12-19)20-9-10-22(24(15-20)42-2)33-27-31-16-21(30)26(34-27)32-23-7-5-6-8-25(23)43(3)4/h5-10,15-16,19,38-41H,11-14,17-18H2,1-4H3,(H2,31,32,33,34).
What are the key properties of 1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol?
1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol has a molecular weight of 632.10 g/mol, XLogP of 2.49, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-methylpiperazine-2,2,6,6-tetrol is sourced from PubChem (CID 145316969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).