2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine

C29H34F3N9O — CID 175847022

About 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine

2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine (PubChem CID 175847022) has the molecular formula C29H34F3N9O and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine
• PubChem CID: 175847022
• Molecular Formula: C29H34F3N9O
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.28
• IUPAC Name: 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine
• SMILES: NC1(c2ccnc(-c3cnn(CC(F)F)c3)n2)C=C(NC2CCC(F)CC2)C(c2ccc(N3CCOCC3)cn2)=CN1
• InChI: InChI=1S/C29H34F3N9O/c30-20-1-3-21(4-2-20)38-25-13-29(33,26-7-8-34-28(39-26)19-14-37-41(17-19)18-27(31)32)36-16-23(25)24-6-5-22(15-35-24)40-9-11-42-12-10-40/h5-8,13-17,20-21,27,36,38H,1-4,9-12,18,33H2
• InChIKey: NAGHHKRHCKIRBL-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 119.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine?

The IUPAC name of 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine (CID 175847022) is 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine.

What is the SMILES notation for 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine?

The canonical SMILES for 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine is NC1(c2ccnc(-c3cnn(CC(F)F)c3)n2)C=C(NC2CCC(F)CC2)C(c2ccc(N3CCOCC3)cn2)=CN1.

What is the InChIKey of 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine?

The InChIKey is NAGHHKRHCKIRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N9O/c30-20-1-3-21(4-2-20)38-25-13-29(33,26-7-8-34-28(39-26)19-14-37-41(17-19)18-27(31)32)36-16-23(25)24-6-5-22(15-35-24)40-9-11-42-12-10-40/h5-8,13-17,20-21,27,36,38H,1-4,9-12,18,33H2.

What are the key properties of 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine?

2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine has a molecular weight of 581.65 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-(5-morpholin-4-yl-2-pyridinyl)-1H-pyridine-2,4-diamine is sourced from PubChem (CID 175847022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).