1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid

C24H23N5O2 — CID 73052401

IUPAC1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid
SMILESCc1cc2c(C(=O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIInChI=1S/C24H23N5O2/c1-15-12-18-17(23(30)31)8-5-9-21(18)29(15)24-27-20-10-11-25-14-19(20)22(28-24)26-13-16-6-3-2-4-7-16/h2-9,12,25H,10-11,13-14H2,1H3,(H,30,31)(H,26,27,28)
InChIKeyKXNUKESNHXXSCU-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.68
Rot. Bonds5

About 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid

1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid (PubChem CID 73052401) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid
PubChem CID73052401
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid
SMILESCc1cc2c(C(=O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIInChI=1S/C24H23N5O2/c1-15-12-18-17(23(30)31)8-5-9-21(18)29(15)24-27-20-10-11-25-14-19(20)22(28-24)26-13-16-6-3-2-4-7-16/h2-9,12,25H,10-11,13-14H2,1H3,(H,30,31)(H,26,27,28)
InChIKeyKXNUKESNHXXSCU-UHFFFAOYSA-N
XLogP3.68
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid with MolForge

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Related Compounds

Cb-5083
CID 73051434
1-(4-(Benzylamino)-5,6,7,8-Tetrahydropyrido[2,3-D]Pyrimidin-2-Yl)-2-Methyl-1H-Indole-4-Carboxamide
CID 122685543
3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzoic acid
CID 23646643
N-(4-Carboxy-4-{4-[(2,4-diamino-5-methyl-quinazolin-6-ylmethyl)-amino]-benzoylamino}-butyl)-phthalamic acid
CID 11478803
1-[4-(Benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 73052716
1-[4-(Benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 73052878
1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-N,2-dimethylindole-4-carboxamide
CID 90032171
1-[4-[(3-hydroxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 124126445
1-[4-(Benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 127041608
6-Ethylindolo[2,3-b]quinoxaline-2-carboxylic acid
CID 4875333
6-Ethyl-9-methylindolo[2,3-b]quinoxaline-2-carboxylic acid
CID 4881923

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid?
The IUPAC name of 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid (CID 73052401) is 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid?
The canonical SMILES for 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid is Cc1cc2c(C(=O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2.
What is the InChIKey of 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid?
The InChIKey is KXNUKESNHXXSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-15-12-18-17(23(30)31)8-5-9-21(18)29(15)24-27-20-10-11-25-14-19(20)22(28-24)26-13-16-6-3-2-4-7-16/h2-9,12,25H,10-11,13-14H2,1H3,(H,30,31)(H,26,27,28).
What are the key properties of 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid?
1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 3.68, 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]-2-methylindole-4-carboxylic acid is sourced from PubChem (CID 73052401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).