2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

C35H33N9O4 — CID 67501921

About 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (PubChem CID 67501921) has the molecular formula C35H33N9O4 and a molecular weight of 643.71 g/mol. Its IUPAC name is 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
• PubChem CID: 67501921
• Molecular Formula: C35H33N9O4
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.27
• IUPAC Name: 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
• SMILES: CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCN(C(=O)c4cc(=O)[nH]c(=O)[nH]4)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
• InChI: InChI=1S/C35H33N9O4/c1-19(2)31-30-24(21-15-20-5-3-4-6-26(20)38-18-21)9-12-37-33(30)44(42-31)23-7-8-25(32(36)46)27(16-23)39-22-10-13-43(14-11-22)34(47)28-17-29(45)41-35(48)40-28/h3-9,12,15-19,22,39H,10-11,13-14H2,1-2H3,(H2,36,46)(H2,40,41,45,48)
• InChIKey: RHCQNZPGQCKCHY-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 184.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

The IUPAC name of 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (CID 67501921) is 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.

What is the SMILES notation for 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

The canonical SMILES for 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCN(C(=O)c4cc(=O)[nH]c(=O)[nH]4)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12.

What is the InChIKey of 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

The InChIKey is RHCQNZPGQCKCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N9O4/c1-19(2)31-30-24(21-15-20-5-3-4-6-26(20)38-18-21)9-12-37-33(30)44(42-31)23-7-8-25(32(36)46)27(16-23)39-22-10-13-43(14-11-22)34(47)28-17-29(45)41-35(48)40-28/h3-9,12,15-19,22,39H,10-11,13-14H2,1-2H3,(H2,36,46)(H2,40,41,45,48).

What are the key properties of 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?

2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide has a molecular weight of 643.71 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2,4-dioxo-1H-pyrimidine-6-carbonyl)piperidin-4-yl]amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67501921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).