3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide

C24H26F2N6O2 — CID 90456541

IUPAC3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide
SMILESCCNc1nc(-c2cc(NC(=O)c3cccc(C(F)F)c3)cnc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C24H26F2N6O2/c1-3-27-24-30-20(13-21(31-24)32-7-9-34-10-8-32)19-12-18(14-28-15(19)2)29-23(33)17-6-4-5-16(11-17)22(25)26/h4-6,11-14,22H,3,7-10H2,1-2H3,(H,29,33)(H,27,30,31)
InChIKeyQPZFRTPSKVFCBQ-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.31
Rot. Bonds7

About 3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide

3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide (PubChem CID 90456541) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide
PubChem CID90456541
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide
SMILESCCNc1nc(-c2cc(NC(=O)c3cccc(C(F)F)c3)cnc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C24H26F2N6O2/c1-3-27-24-30-20(13-21(31-24)32-7-9-34-10-8-32)19-12-18(14-28-15(19)2)29-23(33)17-6-4-5-16(11-17)22(25)26/h4-6,11-14,22H,3,7-10H2,1-2H3,(H,29,33)(H,27,30,31)
InChIKeyQPZFRTPSKVFCBQ-UHFFFAOYSA-N
XLogP4.31
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide (CID 90456541) is 3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide is CCNc1nc(-c2cc(NC(=O)c3cccc(C(F)F)c3)cnc2C)cc(N2CCOCC2)n1.
What is the InChIKey of 3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide?
The InChIKey is QPZFRTPSKVFCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-3-27-24-30-20(13-21(31-24)32-7-9-34-10-8-32)19-12-18(14-28-15(19)2)29-23(33)17-6-4-5-16(11-17)22(25)26/h4-6,11-14,22H,3,7-10H2,1-2H3,(H,29,33)(H,27,30,31).
What are the key properties of 3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide?
3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide has a molecular weight of 468.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]benzamide is sourced from PubChem (CID 90456541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).