1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide

C49H39N15O3 — CID 70006579

IUPAC1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nn(-c3ccncc3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.Nc1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cn1
InChIInChI=1S/C27H22N8O2.C22H17N7O/c1-34-20-6-4-3-5-16(20)13-21(34)27(36)32-19-8-7-17(14-22(19)37-2)24-23-25(28)30-15-31-26(23)35(33-24)18-9-11-29-12-10-18;23-18-11-8-15(12-25-18)29-22-19(21(24)26-13-27-22)20(28-29)14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h3-15H,1-2H3,(H,32,36)(H2,28,30,31);1-13H,(H2,23,25)(H2,24,26,27)
InChIKeyMWEYFMCBFBOYPH-UHFFFAOYSA-N
MW885.95 g/mol
LogP8.05
Rot. Bonds9

About 1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide

1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 70006579) has the molecular formula C49H39N15O3 and a molecular weight of 885.95 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID70006579
Molecular FormulaC49H39N15O3
Molecular Weight885.95 g/mol
Exact Mass885.34
IUPAC Name1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nn(-c3ccncc3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.Nc1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cn1
InChIInChI=1S/C27H22N8O2.C22H17N7O/c1-34-20-6-4-3-5-16(20)13-21(34)27(36)32-19-8-7-17(14-22(19)37-2)24-23-25(28)30-15-31-26(23)35(33-24)18-9-11-29-12-10-18;23-18-11-8-15(12-25-18)29-22-19(21(24)26-13-27-22)20(28-29)14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h3-15H,1-2H3,(H,32,36)(H2,28,30,31);1-13H,(H2,23,25)(H2,24,26,27)
InChIKeyMWEYFMCBFBOYPH-UHFFFAOYSA-N
XLogP8.05
TPSA243.53 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.95
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of 1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 70006579) is 1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nn(-c3ccncc3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.Nc1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cn1.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is MWEYFMCBFBOYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O2.C22H17N7O/c1-34-20-6-4-3-5-16(20)13-21(34)27(36)32-19-8-7-17(14-22(19)37-2)24-23-25(28)30-15-31-26(23)35(33-24)18-9-11-29-12-10-18;23-18-11-8-15(12-25-18)29-22-19(21(24)26-13-27-22)20(28-29)14-6-9-17(10-7-14)30-16-4-2-1-3-5-16/h3-15H,1-2H3,(H,32,36)(H2,28,30,31);1-13H,(H2,23,25)(H2,24,26,27).
What are the key properties of 1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide?
1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 885.95 g/mol, XLogP of 8.05, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(4-amino-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 70006579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).