3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide

C34H35F2N9O2 — CID 59173470

About 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide

3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide (PubChem CID 59173470) has the molecular formula C34H35F2N9O2 and a molecular weight of 639.71 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
• PubChem CID: 59173470
• Molecular Formula: C34H35F2N9O2
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.29
• IUPAC Name: 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
• SMILES: Cc1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)n(-c2cc(Nc3cc(CN4CCOCC4)ccn3)ncn2)n1
• InChI: InChI=1S/C34H35F2N9O2/c1-22-7-8-27(40-33(46)25-5-4-6-26(17-25)34(3,35)36)18-28(22)41-32-15-23(2)43-45(32)31-19-30(38-21-39-31)42-29-16-24(9-10-37-29)20-44-11-13-47-14-12-44/h4-10,15-19,21,41H,11-14,20H2,1-3H3,(H,40,46)(H,37,38,39,42)
• InChIKey: BCFUANUNOWTAOG-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?

The IUPAC name of 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide (CID 59173470) is 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide.

What is the SMILES notation for 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?

The canonical SMILES for 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide is Cc1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)n(-c2cc(Nc3cc(CN4CCOCC4)ccn3)ncn2)n1.

What is the InChIKey of 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?

The InChIKey is BCFUANUNOWTAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N9O2/c1-22-7-8-27(40-33(46)25-5-4-6-26(17-25)34(3,35)36)18-28(22)41-32-15-23(2)43-45(32)31-19-30(38-21-39-31)42-29-16-24(9-10-37-29)20-44-11-13-47-14-12-44/h4-10,15-19,21,41H,11-14,20H2,1-3H3,(H,40,46)(H,37,38,39,42).

What are the key properties of 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?

3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide has a molecular weight of 639.71 g/mol, XLogP of 6.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide is sourced from PubChem (CID 59173470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).