5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

C62H64Cl2N13O8P3 — CID 158585504

IUPAC5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2ccn(-c3ccccc3OC)c2n1.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n1)CC(=O)N2
InChIInChI=1S/C22H23N4O3P.C21H21ClN5O3P.C19H20ClN4O2P/c1-28-19-8-6-5-7-18(19)26-12-11-15-14-23-22(25-21(15)26)24-17-10-9-16(30(3,4)27)13-20(17)29-2;1-30-17-10-15-12(9-19(28)24-15)8-16(17)26-21-23-11-13(22)20(27-21)25-14-6-4-5-7-18(14)31(2,3)29;1-26-17-11-14(27(2,3)25)9-10-16(17)23-19-21-12-15(20)18(24-19)22-13-7-5-4-6-8-13/h5-14H,1-4H3,(H,23,24,25);4-8,10-11H,9H2,1-3H3,(H,24,28)(H2,23,25,26,27);4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyHTTUUZPSVWLUTK-UHFFFAOYSA-N
MW1283.10 g/mol
LogP13.67
Rot. Bonds18

About 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 158585504) has the molecular formula C62H64Cl2N13O8P3 and a molecular weight of 1283.10 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID158585504
Molecular FormulaC62H64Cl2N13O8P3
Molecular Weight1283.10 g/mol
Exact Mass1281.36
IUPAC Name5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2ccn(-c3ccccc3OC)c2n1.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n1)CC(=O)N2
InChIInChI=1S/C22H23N4O3P.C21H21ClN5O3P.C19H20ClN4O2P/c1-28-19-8-6-5-7-18(19)26-12-11-15-14-23-22(25-21(15)26)24-17-10-9-16(30(3,4)27)13-20(17)29-2;1-30-17-10-15-12(9-19(28)24-15)8-16(17)26-21-23-11-13(22)20(27-21)25-14-6-4-5-7-18(14)31(2,3)29;1-26-17-11-14(27(2,3)25)9-10-16(17)23-19-21-12-15(20)18(24-19)22-13-7-5-4-6-8-13/h5-14H,1-4H3,(H,23,24,25);4-8,10-11H,9H2,1-3H3,(H,24,28)(H2,23,25,26,27);4-12H,1-3H3,(H2,21,22,23,24)
InChIKeyHTTUUZPSVWLUTK-UHFFFAOYSA-N
XLogP13.67
TPSA259.65 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001283.10
LogP ≤ 513.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 158585504) is 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2ccn(-c3ccccc3OC)c2n1.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n1)CC(=O)N2.
What is the InChIKey of 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is HTTUUZPSVWLUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N4O3P.C21H21ClN5O3P.C19H20ClN4O2P/c1-28-19-8-6-5-7-18(19)26-12-11-15-14-23-22(25-21(15)26)24-17-10-9-16(30(3,4)27)13-20(17)29-2;1-30-17-10-15-12(9-19(28)24-15)8-16(17)26-21-23-11-13(22)20(27-21)25-14-6-4-5-7-18(14)31(2,3)29;1-26-17-11-14(27(2,3)25)9-10-16(17)23-19-21-12-15(20)18(24-19)22-13-7-5-4-6-8-13/h5-14H,1-4H3,(H,23,24,25);4-8,10-11H,9H2,1-3H3,(H,24,28)(H2,23,25,26,27);4-12H,1-3H3,(H2,21,22,23,24).
What are the key properties of 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 1283.10 g/mol, XLogP of 13.67, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,3-dihydroindol-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-phenylpyrimidine-2,4-diamine;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 158585504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).