4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide

C25H28ClN7O3 — CID 165437028

About 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide

4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide (PubChem CID 165437028) has the molecular formula C25H28ClN7O3 and a molecular weight of 510.00 g/mol. Its IUPAC name is 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide
• PubChem CID: 165437028
• Molecular Formula: C25H28ClN7O3
• Molecular Weight: 510.00 g/mol
• Exact Mass: 509.19
• IUPAC Name: 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide
• SMILES: COc1c([C@@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)CCO)c1
• InChI: InChI=1S/C25H28ClN7O3/c1-13-18(26)11-17(15(3)33-24-21(14(2)31-33)23(27)29-12-30-24)22(36-5)20(13)16-6-7-28-19(10-16)25(35)32(4)8-9-34/h6-7,10-12,15,34H,8-9H2,1-5H3,(H2,27,29,30)/t15-/m1/s1
• InChIKey: VJJSELYTDOGDNE-OAHLLOKOSA-N
• XLogP: 3.42
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.00
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide (CID 165437028) is 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide is COc1c([C@@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)CCO)c1.

What is the InChIKey of 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide?

The InChIKey is VJJSELYTDOGDNE-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28ClN7O3/c1-13-18(26)11-17(15(3)33-24-21(14(2)31-33)23(27)29-12-30-24)22(36-5)20(13)16-6-7-28-19(10-16)25(35)32(4)8-9-34/h6-7,10-12,15,34H,8-9H2,1-5H3,(H2,27,29,30)/t15-/m1/s1.

What are the key properties of 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide?

4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide has a molecular weight of 510.00 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 165437028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).