1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide

C25H26N6O — CID 90032171

IUPAC1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide
SMILESCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIInChI=1S/C25H26N6O/c1-16-13-19-18(24(32)26-2)9-6-10-22(19)31(16)25-29-21-11-12-27-15-20(21)23(30-25)28-14-17-7-4-3-5-8-17/h3-10,13,27H,11-12,14-15H2,1-2H3,(H,26,32)(H,28,29,30)
InChIKeyDXOUBXJQSUHERC-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.35
Rot. Bonds5

About 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide

1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide (PubChem CID 90032171) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide
PubChem CID90032171
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide
SMILESCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIInChI=1S/C25H26N6O/c1-16-13-19-18(24(32)26-2)9-6-10-22(19)31(16)25-29-21-11-12-27-15-20(21)23(30-25)28-14-17-7-4-3-5-8-17/h3-10,13,27H,11-12,14-15H2,1-2H3,(H,26,32)(H,28,29,30)
InChIKeyDXOUBXJQSUHERC-UHFFFAOYSA-N
XLogP3.35
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide (CID 90032171) is 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide is CNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CNCC2.
What is the InChIKey of 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide?
The InChIKey is DXOUBXJQSUHERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-16-13-19-18(24(32)26-2)9-6-10-22(19)31(16)25-29-21-11-12-27-15-20(21)23(30-25)28-14-17-7-4-3-5-8-17/h3-10,13,27H,11-12,14-15H2,1-2H3,(H,26,32)(H,28,29,30).
What are the key properties of 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide?
1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide is sourced from PubChem (CID 90032171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).