N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide

C29H36N6OS — CID 16904712

About N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide

N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide (PubChem CID 16904712) has the molecular formula C29H36N6OS and a molecular weight of 516.72 g/mol. Its IUPAC name is N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide
• PubChem CID: 16904712
• Molecular Formula: C29H36N6OS
• Molecular Weight: 516.72 g/mol
• Exact Mass: 516.27
• IUPAC Name: N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide
• SMILES: CC(C)CNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H36N6OS/c1-20(2)18-31-27-25-19-32-35(28(25)34-29(33-27)37-21(3)4)16-15-30-26(36)17-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,19-21,24H,15-18H2,1-4H3,(H,30,36)(H,31,33,34)
• InChIKey: PSXLUDMCPQLZAP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.72
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide?

The IUPAC name of N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide (CID 16904712) is N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide.

What is the SMILES notation for N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide?

The canonical SMILES for N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide is CC(C)CNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)CC(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide?

The InChIKey is PSXLUDMCPQLZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6OS/c1-20(2)18-31-27-25-19-32-35(28(25)34-29(33-27)37-21(3)4)16-15-30-26(36)17-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,19-21,24H,15-18H2,1-4H3,(H,30,36)(H,31,33,34).

What are the key properties of N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide?

N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide has a molecular weight of 516.72 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide is sourced from PubChem (CID 16904712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).