N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide

C24H28N6OS — CID 16904524

About N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide

N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide (PubChem CID 16904524) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
• PubChem CID: 16904524
• Molecular Formula: C24H28N6OS
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.20
• IUPAC Name: N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
• SMILES: CC(C)Nc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C24H28N6OS/c1-15(2)27-21-20-14-26-30(22(20)29-24(28-21)32-16(3)4)12-11-25-23(31)19-10-9-17-7-5-6-8-18(17)13-19/h5-10,13-16H,11-12H2,1-4H3,(H,25,31)(H,27,28,29)
• InChIKey: RXIYHNVEGVFWOQ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide (CID 16904524) is N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide.

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

The canonical SMILES for N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide is CC(C)Nc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccc2ccccc2c1.

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

The InChIKey is RXIYHNVEGVFWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-15(2)27-21-20-14-26-30(22(20)29-24(28-21)32-16(3)4)12-11-25-23(31)19-10-9-17-7-5-6-8-18(17)13-19/h5-10,13-16H,11-12H2,1-4H3,(H,25,31)(H,27,28,29).

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

N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide has a molecular weight of 448.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 16904524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).