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

C34H35F2N9O2 — CID 59173471

IUPAC3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)n(-c2cc(Nc3ccc(CN4CCOCC4)cn3)ncn2)n1
InChIInChI=1S/C34H35F2N9O2/c1-22-7-9-27(40-33(46)25-5-4-6-26(16-25)34(3,35)36)17-28(22)41-32-15-23(2)43-45(32)31-18-30(38-21-39-31)42-29-10-8-24(19-37-29)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)
InChIKeyMIYADMUBAIGLRE-UHFFFAOYSA-N
MW639.71 g/mol
LogP6.36
Rot. Bonds10

About 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[5-(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-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide (PubChem CID 59173471) 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-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
PubChem CID59173471
Molecular FormulaC34H35F2N9O2
Molecular Weight639.71 g/mol
Exact Mass639.29
IUPAC Name3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)n(-c2cc(Nc3ccc(CN4CCOCC4)cn3)ncn2)n1
InChIInChI=1S/C34H35F2N9O2/c1-22-7-9-27(40-33(46)25-5-4-6-26(16-25)34(3,35)36)17-28(22)41-32-15-23(2)43-45(32)31-18-30(38-21-39-31)42-29-10-8-24(19-37-29)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)
InChIKeyMIYADMUBAIGLRE-UHFFFAOYSA-N
XLogP6.36
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[5-(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-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide (CID 59173471) is 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[5-(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-[[5-(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-[[5-(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(Nc3ccc(CN4CCOCC4)cn3)ncn2)n1.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide?
The InChIKey is MIYADMUBAIGLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N9O2/c1-22-7-9-27(40-33(46)25-5-4-6-26(16-25)34(3,35)36)17-28(22)41-32-15-23(2)43-45(32)31-18-30(38-21-39-31)42-29-10-8-24(19-37-29)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-[[5-(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-[[5-(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-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide is sourced from PubChem (CID 59173471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).