6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide

C25H30N8O2 — CID 177078834

IUPAC6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide
SMILESCCNC(=O)c1nc(-c2cc3cn(C)nc3c(C)c2O)nc2ccc(N3C[C@@H](C)N[C@@H](C)C3)nc12
InChIInChI=1S/C25H30N8O2/c1-6-26-25(35)22-21-18(7-8-19(29-21)33-10-13(2)27-14(3)11-33)28-24(30-22)17-9-16-12-32(5)31-20(16)15(4)23(17)34/h7-9,12-14,27,34H,6,10-11H2,1-5H3,(H,26,35)/t13-,14+
InChIKeySKNBTLGMJANCHQ-OKILXGFUSA-N
MW474.57 g/mol
LogP2.53
Rot. Bonds4

About 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide

6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide (PubChem CID 177078834) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide
PubChem CID177078834
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide
SMILESCCNC(=O)c1nc(-c2cc3cn(C)nc3c(C)c2O)nc2ccc(N3C[C@@H](C)N[C@@H](C)C3)nc12
InChIInChI=1S/C25H30N8O2/c1-6-26-25(35)22-21-18(7-8-19(29-21)33-10-13(2)27-14(3)11-33)28-24(30-22)17-9-16-12-32(5)31-20(16)15(4)23(17)34/h7-9,12-14,27,34H,6,10-11H2,1-5H3,(H,26,35)/t13-,14+
InChIKeySKNBTLGMJANCHQ-OKILXGFUSA-N
XLogP2.53
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide (CID 177078834) is 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide is CCNC(=O)c1nc(-c2cc3cn(C)nc3c(C)c2O)nc2ccc(N3C[C@@H](C)N[C@@H](C)C3)nc12.
What is the InChIKey of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is SKNBTLGMJANCHQ-OKILXGFUSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-6-26-25(35)22-21-18(7-8-19(29-21)33-10-13(2)27-14(3)11-33)28-24(30-22)17-9-16-12-32(5)31-20(16)15(4)23(17)34/h7-9,12-14,27,34H,6,10-11H2,1-5H3,(H,26,35)/t13-,14+.
What are the key properties of 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide?
6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-ethyl-2-(6-hydroxy-2,7-dimethylindazol-5-yl)pyrido[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 177078834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).