4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile

C32H45N7O2 — CID 76760857

About 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile

4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760857) has the molecular formula C32H45N7O2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 76760857
• Molecular Formula: C32H45N7O2
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.36
• IUPAC Name: 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
• SMILES: CC(C)Oc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1
• InChI: InChI=1S/C32H45N7O2/c1-20(2)41-30-23(4-3-9-34-30)17-36-31-37-18-26(15-33)29(39-31)38-19-32-12-22-10-24(13-32)28(25(11-22)14-32)35-16-21-5-7-27(40)8-6-21/h3-4,9,18,20-22,24-25,27-28,35,40H,5-8,10-14,16-17,19H2,1-2H3,(H2,36,37,38,39)
• InChIKey: WXLDNPCGXLYSOG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 128.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (CID 76760857) is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is CC(C)Oc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1.

What is the InChIKey of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?

The InChIKey is WXLDNPCGXLYSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O2/c1-20(2)41-30-23(4-3-9-34-30)17-36-31-37-18-26(15-33)29(39-31)38-19-32-12-22-10-24(13-32)28(25(11-22)14-32)35-16-21-5-7-27(40)8-6-21/h3-4,9,18,20-22,24-25,27-28,35,40H,5-8,10-14,16-17,19H2,1-2H3,(H2,36,37,38,39).

What are the key properties of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?

4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 559.76 g/mol, XLogP of 4.89, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).