(1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C25H28N6O5 — CID 90928445

IUPAC(1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCn1nc2c(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)ncnc2c1NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C25H28N6O5/c1-31-22(26-11-13-2-4-14(5-3-13)24(33)34)20-19(30-31)21(28-12-27-20)23(32)29-18-9-7-15-10-16(25(35)36)6-8-17(15)18/h6,8,10,12-14,18,26H,2-5,7,9,11H2,1H3,(H,29,32)(H,33,34)(H,35,36)/t13?,14?,18-/m0/s1
InChIKeyNPRBUXCIARZVHV-JRSKDTKFSA-N
MW492.54 g/mol
LogP2.78
Rot. Bonds7

About (1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 90928445) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is (1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID90928445
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Name(1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCn1nc2c(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)ncnc2c1NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C25H28N6O5/c1-31-22(26-11-13-2-4-14(5-3-13)24(33)34)20-19(30-31)21(28-12-27-20)23(32)29-18-9-7-15-10-16(25(35)36)6-8-17(15)18/h6,8,10,12-14,18,26H,2-5,7,9,11H2,1H3,(H,29,32)(H,33,34)(H,35,36)/t13?,14?,18-/m0/s1
InChIKeyNPRBUXCIARZVHV-JRSKDTKFSA-N
XLogP2.78
TPSA159.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 90928445) is (1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cn1nc2c(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)ncnc2c1NCC1CCC(C(=O)O)CC1.
What is the InChIKey of (1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is NPRBUXCIARZVHV-JRSKDTKFSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-31-22(26-11-13-2-4-14(5-3-13)24(33)34)20-19(30-31)21(28-12-27-20)23(32)29-18-9-7-15-10-16(25(35)36)6-8-17(15)18/h6,8,10,12-14,18,26H,2-5,7,9,11H2,1H3,(H,29,32)(H,33,34)(H,35,36)/t13?,14?,18-/m0/s1.
What are the key properties of (1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-[(4-carboxycyclohexyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 90928445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).