[4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid

C26H29F2N5O4 — CID 67957066

IUPAC[4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
SMILESCc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCC(NC(=O)O)CC1
InChIInChI=1S/C26H29F2N5O4/c1-13-20(25(34)32-16-5-7-17(8-6-16)33-26(35)36)22-23(31-13)21(29-12-30-22)18-10-15(24(27)28)4-9-19(18)37-11-14-2-3-14/h4,9-10,12,14,16-17,24,31,33H,2-3,5-8,11H2,1H3,(H,32,34)(H,35,36)
InChIKeySFSZFYKPFFKNRZ-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.97
Rot. Bonds8

About [4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid

[4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid (PubChem CID 67957066) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is [4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
PubChem CID67957066
Molecular FormulaC26H29F2N5O4
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Name[4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
SMILESCc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCC(NC(=O)O)CC1
InChIInChI=1S/C26H29F2N5O4/c1-13-20(25(34)32-16-5-7-17(8-6-16)33-26(35)36)22-23(31-13)21(29-12-30-22)18-10-15(24(27)28)4-9-19(18)37-11-14-2-3-14/h4,9-10,12,14,16-17,24,31,33H,2-3,5-8,11H2,1H3,(H,32,34)(H,35,36)
InChIKeySFSZFYKPFFKNRZ-UHFFFAOYSA-N
XLogP4.97
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid with MolForge

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Related Compounds

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-[(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-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955479
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2S)-2-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956339
[4-[[4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
CID 67955510
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 142738206
4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956538
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-[(3S,5R)-5-methyl-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67957045
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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid (CID 67957066) is [4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid is Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCC(NC(=O)O)CC1.
What is the InChIKey of [4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?
The InChIKey is SFSZFYKPFFKNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-13-20(25(34)32-16-5-7-17(8-6-16)33-26(35)36)22-23(31-13)21(29-12-30-22)18-10-15(24(27)28)4-9-19(18)37-11-14-2-3-14/h4,9-10,12,14,16-17,24,31,33H,2-3,5-8,11H2,1H3,(H,32,34)(H,35,36).
What are the key properties of [4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid?
[4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid has a molecular weight of 513.55 g/mol, XLogP of 4.97, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67957066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).