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

C29H35F2N5O3 — CID 67957379

IUPAC4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-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(C(F)F)ccc4OCC4CC4)ncnc23)[C@@H](C)C1
InChIInChI=1S/C29H35F2N5O3/c1-4-23(37)35-19-8-9-21(15(2)11-19)36-29(38)24-16(3)34-27-25(32-14-33-26(24)27)20-12-18(28(30)31)7-10-22(20)39-13-17-5-6-17/h7,10,12,14-15,17,19,21,28,34H,4-6,8-9,11,13H2,1-3H3,(H,35,37)(H,36,38)/t15-,19-,21-/m0/s1
InChIKeyMYQPMKHEDWGSGP-ZRCAFCQKSA-N
MW539.63 g/mol
LogP5.47
Rot. Bonds9

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

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957379) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957379
Molecular FormulaC29H35F2N5O3
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-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(C(F)F)ccc4OCC4CC4)ncnc23)[C@@H](C)C1
InChIInChI=1S/C29H35F2N5O3/c1-4-23(37)35-19-8-9-21(15(2)11-19)36-29(38)24-16(3)34-27-25(32-14-33-26(24)27)20-12-18(28(30)31)7-10-22(20)39-13-17-5-6-17/h7,10,12,14-15,17,19,21,28,34H,4-6,8-9,11,13H2,1-3H3,(H,35,37)(H,36,38)/t15-,19-,21-/m0/s1
InChIKeyMYQPMKHEDWGSGP-ZRCAFCQKSA-N
XLogP5.47
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R,4S)-3-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67954966
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,3R)-3-(propanoylamino)cyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956279
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,3R,4R)-4-[(2-hydroxyacetyl)amino]-3-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955446
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[3-methyl-4-(propanoylamino)cyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956573
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
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957479
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3R)-3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955363
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[3-[(2-methoxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955268
[4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
CID 67957066
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1S,2R,4S)-4-[(2-hydroxyacetyl)amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957109
4-[6-(cyclopropylmethoxy)-2-fluoro-3-methylphenyl]-6-methyl-N-[(1S,2R,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957138
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[(1R,2R,4S)-4-[[(2S)-2-hydroxypropanoyl]amino]-2-methylcyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956627

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957379) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-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(C(F)F)ccc4OCC4CC4)ncnc23)[C@@H](C)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is MYQPMKHEDWGSGP-ZRCAFCQKSA-N. The full InChI is InChI=1S/C29H35F2N5O3/c1-4-23(37)35-19-8-9-21(15(2)11-19)36-29(38)24-16(3)34-27-25(32-14-33-26(24)27)20-12-18(28(30)31)7-10-22(20)39-13-17-5-6-17/h7,10,12,14-15,17,19,21,28,34H,4-6,8-9,11,13H2,1-3H3,(H,35,37)(H,36,38)/t15-,19-,21-/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-N-[(1S,2S,4S)-2-methyl-4-(propanoylamino)cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).