3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

C25H24N8O2 — CID 69032406

About 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 69032406) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
• PubChem CID: 69032406
• Molecular Formula: C25H24N8O2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.20
• IUPAC Name: 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
• SMILES: N#CCC1(n2cc(-c3ccnc(Nc4ccc(C(=O)N5CC[C@@H](O)C5)cc4)n3)cn2)CC(C#N)C1
• InChI: InChI=1S/C25H24N8O2/c26-8-7-25(11-17(12-25)13-27)33-15-19(14-29-33)22-5-9-28-24(31-22)30-20-3-1-18(2-4-20)23(35)32-10-6-21(34)16-32/h1-5,9,14-15,17,21,34H,6-7,10-12,16H2,(H,28,30,31)/t17?,21-,25?/m1/s1
• InChIKey: UZOICBWRKGPGGI-VHCIKCAMSA-N
• XLogP: 2.83
• TPSA: 143.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (CID 69032406) is 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is N#CCC1(n2cc(-c3ccnc(Nc4ccc(C(=O)N5CC[C@@H](O)C5)cc4)n3)cn2)CC(C#N)C1.

What is the InChIKey of 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?

The InChIKey is UZOICBWRKGPGGI-VHCIKCAMSA-N. The full InChI is InChI=1S/C25H24N8O2/c26-8-7-25(11-17(12-25)13-27)33-15-19(14-29-33)22-5-9-28-24(31-22)30-20-3-1-18(2-4-20)23(35)32-10-6-21(34)16-32/h1-5,9,14-15,17,21,34H,6-7,10-12,16H2,(H,28,30,31)/t17?,21-,25?/m1/s1.

What are the key properties of 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?

3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 468.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 69032406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).