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

C24H26F2N4O3 — CID 67955479

IUPAC4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCC[C@H]1O
InChIInChI=1S/C24H26F2N4O3/c1-12-19(24(32)30-16-3-2-4-17(16)31)21-22(29-12)20(27-11-28-21)15-9-14(23(25)26)7-8-18(15)33-10-13-5-6-13/h7-9,11,13,16-17,23,29,31H,2-6,10H2,1H3,(H,30,32)/t16-,17-/m1/s1
InChIKeyIMKGGVZBQXFXEN-IAGOWNOFSA-N
MW456.49 g/mol
LogP4.30
Rot. Bonds7

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

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955479) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67955479
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCC[C@H]1O
InChIInChI=1S/C24H26F2N4O3/c1-12-19(24(32)30-16-3-2-4-17(16)31)21-22(29-12)20(27-11-28-21)15-9-14(23(25)26)7-8-18(15)33-10-13-5-6-13/h7-9,11,13,16-17,23,29,31H,2-6,10H2,1H3,(H,30,32)/t16-,17-/m1/s1
InChIKeyIMKGGVZBQXFXEN-IAGOWNOFSA-N
XLogP4.30
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamic acid
CID 67957066
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(1R,2S)-2-hydroxycyclohexyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955731
4-[2-(cyclopropylmethoxy)-5-(trifluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955716
N-[(1S,2R,4S)-4-amino-2-fluorocyclohexyl]-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955444
N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955442
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
N-(1-acetyl-4-methylpyrrolidin-3-yl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67955050
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]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 142738206
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-[(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-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955479) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCC[C@H]1O.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is IMKGGVZBQXFXEN-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-12-19(24(32)30-16-3-2-4-17(16)31)21-22(29-12)20(27-11-28-21)15-9-14(23(25)26)7-8-18(15)33-10-13-5-6-13/h7-9,11,13,16-17,23,29,31H,2-6,10H2,1H3,(H,30,32)/t16-,17-/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 4.30, 7 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]-N-[(1R,2R)-2-hydroxycyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).