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

C29H37N5O4 — CID 67956451

IUPAC4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@H]4CC[C@@H](NC(=O)[C@H](C)O)C[C@H]4C)c(C)[nH]c23)c1
InChIInChI=1S/C29H37N5O4/c1-15-5-10-23(38-13-19-6-7-19)21(11-15)25-27-26(31-14-30-25)24(17(3)32-27)29(37)34-22-9-8-20(12-16(22)2)33-28(36)18(4)35/h5,10-11,14,16,18-20,22,32,35H,6-9,12-13H2,1-4H3,(H,33,36)(H,34,37)/t16-,18+,20-,22+/m1/s1
InChIKeyBFMNPVWWZBLVIZ-BUBGKSFDSA-N
MW519.65 g/mol
LogP3.81
Rot. Bonds8

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

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67956451) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67956451
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@H]4CC[C@@H](NC(=O)[C@H](C)O)C[C@H]4C)c(C)[nH]c23)c1
InChIInChI=1S/C29H37N5O4/c1-15-5-10-23(38-13-19-6-7-19)21(11-15)25-27-26(31-14-30-25)24(17(3)32-27)29(37)34-22-9-8-20(12-16(22)2)33-28(36)18(4)35/h5,10-11,14,16,18-20,22,32,35H,6-9,12-13H2,1-4H3,(H,33,36)(H,34,37)/t16-,18+,20-,22+/m1/s1
InChIKeyBFMNPVWWZBLVIZ-BUBGKSFDSA-N
XLogP3.81
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-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-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67956451) is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@H]4CC[C@@H](NC(=O)[C@H](C)O)C[C@H]4C)c(C)[nH]c23)c1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is BFMNPVWWZBLVIZ-BUBGKSFDSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-15-5-10-23(38-13-19-6-7-19)21(11-15)25-27-26(31-14-30-25)24(17(3)32-27)29(37)34-22-9-8-20(12-16(22)2)33-28(36)18(4)35/h5,10-11,14,16,18-20,22,32,35H,6-9,12-13H2,1-4H3,(H,33,36)(H,34,37)/t16-,18+,20-,22+/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1S,2R,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 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,4R)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67956451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).