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

C28H34FN5O4 — CID 67955929

IUPAC4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-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)ccc4OCC4CC4)ncnc23)[C@H](F)C1
InChIInChI=1S/C28H34FN5O4/c1-15-4-9-22(38-12-17-5-6-17)19(10-15)25-27-26(31-14-30-25)24(16(2)32-27)28(36)34-21-8-7-18(11-20(21)29)33-23(35)13-37-3/h4,9-10,14,17-18,20-21,32H,5-8,11-13H2,1-3H3,(H,33,35)(H,34,36)/t18-,20+,21-/m0/s1
InChIKeyFLSGLFWVMMZEPN-TYPHKJRUSA-N
MW523.61 g/mol
LogP3.78
Rot. Bonds9

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

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955929) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67955929
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-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)ccc4OCC4CC4)ncnc23)[C@H](F)C1
InChIInChI=1S/C28H34FN5O4/c1-15-4-9-22(38-12-17-5-6-17)19(10-15)25-27-26(31-14-30-25)24(16(2)32-27)28(36)34-21-8-7-18(11-20(21)29)33-23(35)13-37-3/h4,9-10,14,17-18,20-21,32H,5-8,11-13H2,1-3H3,(H,33,35)(H,34,36)/t18-,20+,21-/m0/s1
InChIKeyFLSGLFWVMMZEPN-TYPHKJRUSA-N
XLogP3.78
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-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-methylphenyl]-N-[(1S,2R,4S)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955929) is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-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-methylphenyl]-N-[(1S,2R,4S)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-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)ccc4OCC4CC4)ncnc23)[C@H](F)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is FLSGLFWVMMZEPN-TYPHKJRUSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-15-4-9-22(38-12-17-5-6-17)19(10-15)25-27-26(31-14-30-25)24(16(2)32-27)28(36)34-21-8-7-18(11-20(21)29)33-23(35)13-37-3/h4,9-10,14,17-18,20-21,32H,5-8,11-13H2,1-3H3,(H,33,35)(H,34,36)/t18-,20+,21-/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4S)-2-fluoro-4-[(2-methoxyacetyl)amino]cyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).