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

C28H34FN5O4 — CID 67956326

IUPAC4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-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(F)ccc4OCC4CC4)ncnc23)C[C@H]1C
InChIInChI=1S/C28H34FN5O4/c1-15-10-19(7-8-21(15)34-23(35)13-37-3)33-28(36)24-16(2)32-27-25(30-14-31-26(24)27)20-11-18(29)6-9-22(20)38-12-17-4-5-17/h6,9,11,14-15,17,19,21,32H,4-5,7-8,10,12-13H2,1-3H3,(H,33,36)(H,34,35)/t15-,19+,21-/m1/s1
InChIKeyZHFONNBTYSAEMV-MFMILTCTSA-N
MW523.61 g/mol
LogP3.91
Rot. Bonds9

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

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956326) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956326
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-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(F)ccc4OCC4CC4)ncnc23)C[C@H]1C
InChIInChI=1S/C28H34FN5O4/c1-15-10-19(7-8-21(15)34-23(35)13-37-3)33-28(36)24-16(2)32-27-25(30-14-31-26(24)27)20-11-18(29)6-9-22(20)38-12-17-4-5-17/h6,9,11,14-15,17,19,21,32H,4-5,7-8,10,12-13H2,1-3H3,(H,33,36)(H,34,35)/t15-,19+,21-/m1/s1
InChIKeyZHFONNBTYSAEMV-MFMILTCTSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-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-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956326) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-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(F)ccc4OCC4CC4)ncnc23)C[C@H]1C.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is ZHFONNBTYSAEMV-MFMILTCTSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-15-10-19(7-8-21(15)34-23(35)13-37-3)33-28(36)24-16(2)32-27-25(30-14-31-26(24)27)20-11-18(29)6-9-22(20)38-12-17-4-5-17/h6,9,11,14-15,17,19,21,32H,4-5,7-8,10,12-13H2,1-3H3,(H,33,36)(H,34,35)/t15-,19+,21-/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 3.91, 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-fluorophenyl]-N-[(1S,3R,4R)-4-[(2-methoxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).