(Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C25H34N6O5S — CID 16904826

About (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 16904826) has the molecular formula C25H34N6O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 16904826
• Molecular Formula: C25H34N6O5S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.23
• IUPAC Name: (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: COCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)/C=C\c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C25H34N6O5S/c1-16(2)37-25-29-23(27-10-12-33-3)18-15-28-31(24(18)30-25)11-9-26-21(32)8-7-17-13-19(34-4)22(36-6)20(14-17)35-5/h7-8,13-16H,9-12H2,1-6H3,(H,26,32)(H,27,29,30)/b8-7-
• InChIKey: YPZYSXCPHLVILP-FPLPWBNLSA-N
• XLogP: 3.24
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 16904826) is (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)/C=C\c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The InChIKey is YPZYSXCPHLVILP-FPLPWBNLSA-N. The full InChI is InChI=1S/C25H34N6O5S/c1-16(2)37-25-29-23(27-10-12-33-3)18-15-28-31(24(18)30-25)11-9-26-21(32)8-7-17-13-19(34-4)22(36-6)20(14-17)35-5/h7-8,13-16H,9-12H2,1-6H3,(H,26,32)(H,27,29,30)/b8-7-.

What are the key properties of (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

(Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 530.65 g/mol, XLogP of 3.24, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 16904826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).