(2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C35H45N9O4 — CID 175575329

About (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175575329) has the molecular formula C35H45N9O4 and a molecular weight of 655.80 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175575329
• Molecular Formula: C35H45N9O4
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.36
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: Cc1ccc2c(cnn2C2CCCCO2)c1N1CCc2c(nc(OCC3(N4CCCC4)CC3)nc2N2CCN(C(=O)O)[C@@H](CC#N)C2)C1
• InChI: InChI=1S/C35H45N9O4/c1-24-7-8-29-27(20-37-44(29)30-6-2-5-19-47-30)31(24)40-16-10-26-28(22-40)38-33(48-23-35(11-12-35)42-14-3-4-15-42)39-32(26)41-17-18-43(34(45)46)25(21-41)9-13-36/h7-8,20,25,30H,2-6,9-12,14-19,21-23H2,1H3,(H,45,46)/t25-,30?/m0/s1
• InChIKey: CPKWUZAUDQSJDE-SUHMBNCMSA-N
• XLogP: 4.49
• TPSA: 136.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175575329) is (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1ccc2c(cnn2C2CCCCO2)c1N1CCc2c(nc(OCC3(N4CCCC4)CC3)nc2N2CCN(C(=O)O)[C@@H](CC#N)C2)C1.

What is the InChIKey of (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is CPKWUZAUDQSJDE-SUHMBNCMSA-N. The full InChI is InChI=1S/C35H45N9O4/c1-24-7-8-29-27(20-37-44(29)30-6-2-5-19-47-30)31(24)40-16-10-26-28(22-40)38-33(48-23-35(11-12-35)42-14-3-4-15-42)39-32(26)41-17-18-43(34(45)46)25(21-41)9-13-36/h7-8,20,25,30H,2-6,9-12,14-19,21-23H2,1H3,(H,45,46)/t25-,30?/m0/s1.

What are the key properties of (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

(2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 655.80 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175575329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).