4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C28H34FN5O3 — CID 67957051

IUPAC4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N[C@@H]1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)[C@H](C)C1
InChIInChI=1S/C28H34FN5O3/c1-4-23(35)33-19-8-9-21(15(2)11-19)34-28(36)24-16(3)32-27-25(30-14-31-26(24)27)20-12-18(29)7-10-22(20)37-13-17-5-6-17/h7,10,12,14-15,17,19,21,32H,4-6,8-9,11,13H2,1-3H3,(H,33,35)(H,34,36)/t15-,19-,21-/m1/s1
InChIKeyOAGUFZYJGIQEOB-QFIXIFRTSA-N
MW507.61 g/mol
LogP4.67
Rot. Bonds8

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

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957051) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957051
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N[C@@H]1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)[C@H](C)C1
InChIInChI=1S/C28H34FN5O3/c1-4-23(35)33-19-8-9-21(15(2)11-19)34-28(36)24-16(3)32-27-25(30-14-31-26(24)27)20-12-18(29)7-10-22(20)37-13-17-5-6-17/h7,10,12,14-15,17,19,21,32H,4-6,8-9,11,13H2,1-3H3,(H,33,35)(H,34,36)/t15-,19-,21-/m1/s1
InChIKeyOAGUFZYJGIQEOB-QFIXIFRTSA-N
XLogP4.67
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-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]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957051) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=O)N[C@@H]1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)[C@H](C)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is OAGUFZYJGIQEOB-QFIXIFRTSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-4-23(35)33-19-8-9-21(15(2)11-19)34-28(36)24-16(3)32-27-25(30-14-31-26(24)27)20-12-18(29)7-10-22(20)37-13-17-5-6-17/h7,10,12,14-15,17,19,21,32H,4-6,8-9,11,13H2,1-3H3,(H,33,35)(H,34,36)/t15-,19-,21-/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 507.61 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-[(1R,2R,4R)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).