4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C28H32F3N5O4 — CID 67956879

IUPAC4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N[C@@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1F
InChIInChI=1S/C28H32F3N5O4/c1-14-23(28(38)35-17-6-7-20(19(29)10-17)36-22(37)12-39-2)25-26(34-14)24(32-13-33-25)18-9-16(27(30)31)5-8-21(18)40-11-15-3-4-15/h5,8-9,13,15,17,19-20,27,34H,3-4,6-7,10-12H2,1-2H3,(H,35,38)(H,36,37)/t17-,19+,20+/m0/s1
InChIKeyOALJGWVWALAUJK-DFQSSKMNSA-N
MW559.59 g/mol
LogP4.41
Rot. Bonds10

About 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956879) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956879
Molecular FormulaC28H32F3N5O4
Molecular Weight559.59 g/mol
Exact Mass559.24
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N[C@@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1F
InChIInChI=1S/C28H32F3N5O4/c1-14-23(28(38)35-17-6-7-20(19(29)10-17)36-22(37)12-39-2)25-26(34-14)24(32-13-33-25)18-9-16(27(30)31)5-8-21(18)40-11-15-3-4-15/h5,8-9,13,15,17,19-20,27,34H,3-4,6-7,10-12H2,1-2H3,(H,35,38)(H,36,37)/t17-,19+,20+/m0/s1
InChIKeyOALJGWVWALAUJK-DFQSSKMNSA-N
XLogP4.41
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956879) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N[C@@H]1CC[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(C(F)F)ccc4OCC4CC4)ncnc23)C[C@H]1F.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is OALJGWVWALAUJK-DFQSSKMNSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-14-23(28(38)35-17-6-7-20(19(29)10-17)36-22(37)12-39-2)25-26(34-14)24(32-13-33-25)18-9-16(27(30)31)5-8-21(18)40-11-15-3-4-15/h5,8-9,13,15,17,19-20,27,34H,3-4,6-7,10-12H2,1-2H3,(H,35,38)(H,36,37)/t17-,19+,20+/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 559.59 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R,4R)-3-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).