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

C29H36FN5O3 — CID 67957098

IUPAC4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-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(-c4c(OCC5CC5)ccc(C)c4F)ncnc23)C[C@H]1C
InChIInChI=1S/C29H36FN5O3/c1-5-22(36)35-20-10-9-19(12-16(20)3)34-29(37)23-17(4)33-28-26(23)31-14-32-27(28)24-21(38-13-18-7-8-18)11-6-15(2)25(24)30/h6,11,14,16,18-20,33H,5,7-10,12-13H2,1-4H3,(H,34,37)(H,35,36)/t16-,19+,20+/m1/s1
InChIKeyOONSNRNIAMTMEB-UXPWSPDFSA-N
MW521.64 g/mol
LogP4.98
Rot. Bonds8

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

4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957098) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957098
Molecular FormulaC29H36FN5O3
Molecular Weight521.64 g/mol
Exact Mass521.28
IUPAC Name4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-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(-c4c(OCC5CC5)ccc(C)c4F)ncnc23)C[C@H]1C
InChIInChI=1S/C29H36FN5O3/c1-5-22(36)35-20-10-9-19(12-16(20)3)34-29(37)23-17(4)33-28-26(23)31-14-32-27(28)24-21(38-13-18-7-8-18)11-6-15(2)25(24)30/h6,11,14,16,18-20,33H,5,7-10,12-13H2,1-4H3,(H,34,37)(H,35,36)/t16-,19+,20+/m1/s1
InChIKeyOONSNRNIAMTMEB-UXPWSPDFSA-N
XLogP4.98
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-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-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957098) is 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-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(-c4c(OCC5CC5)ccc(C)c4F)ncnc23)C[C@H]1C.
What is the InChIKey of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is OONSNRNIAMTMEB-UXPWSPDFSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-5-22(36)35-20-10-9-19(12-16(20)3)34-29(37)23-17(4)33-28-26(23)31-14-32-27(28)24-21(38-13-18-7-8-18)11-6-15(2)25(24)30/h6,11,14,16,18-20,33H,5,7-10,12-13H2,1-4H3,(H,34,37)(H,35,36)/t16-,19+,20+/m1/s1.
What are the key properties of 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).