(2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C31H33N7O6S — CID 174158840

About (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 174158840) has the molecular formula C31H33N7O6S and a molecular weight of 631.72 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 174158840
• Molecular Formula: C31H33N7O6S
• Molecular Weight: 631.72 g/mol
• Exact Mass: 631.22
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CS(=O)(=O)c1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCC(c1cccc3ccc4c(cnn4C4CCCCO4)c13)O2
• InChI: InChI=1S/C31H33N7O6S/c1-45(41,42)30-34-28(36-14-15-37(31(39)40)20(18-36)12-13-32)22-9-11-25(44-29(22)35-30)21-6-4-5-19-8-10-24-23(27(19)21)17-33-38(24)26-7-2-3-16-43-26/h4-6,8,10,17,20,25-26H,2-3,7,9,11-12,14-16,18H2,1H3,(H,39,40)/t20-,25?,26?/m0/s1
• InChIKey: VKSJHSIHJBNBNL-WOEOTAOXSA-N
• XLogP: 4.23
• TPSA: 163.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 174158840) is (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CS(=O)(=O)c1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCC(c1cccc3ccc4c(cnn4C4CCCCO4)c13)O2.

What is the InChIKey of (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is VKSJHSIHJBNBNL-WOEOTAOXSA-N. The full InChI is InChI=1S/C31H33N7O6S/c1-45(41,42)30-34-28(36-14-15-37(31(39)40)20(18-36)12-13-32)22-9-11-25(44-29(22)35-30)21-6-4-5-19-8-10-24-23(27(19)21)17-33-38(24)26-7-2-3-16-43-26/h4-6,8,10,17,20,25-26H,2-3,7,9,11-12,14-16,18H2,1H3,(H,39,40)/t20-,25?,26?/m0/s1.

What are the key properties of (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

(2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 631.72 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[2-methylsulfonyl-7-[3-(oxan-2-yl)benzo[e]indazol-9-yl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174158840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).