4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C22H24FN5O3 — CID 66867713

IUPAC4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(-c2ncnc3c(C(=O)N[C@@H]4CCNC4)c[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C22H24FN5O3/c1-30-18-6-14(17(7-16(18)23)31-10-12-2-3-12)19-21-20(27-11-26-19)15(9-25-21)22(29)28-13-4-5-24-8-13/h6-7,9,11-13,24-25H,2-5,8,10H2,1H3,(H,28,29)/t13-/m1/s1
InChIKeyXYJOFNKWUBMRRS-CYBMUJFWSA-N
MW425.46 g/mol
LogP2.65
Rot. Bonds7

About 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 66867713) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID66867713
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(-c2ncnc3c(C(=O)N[C@@H]4CCNC4)c[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C22H24FN5O3/c1-30-18-6-14(17(7-16(18)23)31-10-12-2-3-12)19-21-20(27-11-26-19)15(9-25-21)22(29)28-13-4-5-24-8-13/h6-7,9,11-13,24-25H,2-5,8,10H2,1H3,(H,28,29)/t13-/m1/s1
InChIKeyXYJOFNKWUBMRRS-CYBMUJFWSA-N
XLogP2.65
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 151075817
4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 66867611
4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66866744
4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867346
tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 66867767
4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 77438225
4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 67955955
tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 66866124
4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[1-(2-hydroxypropanoyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 77438353
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 77199050
ethyl N-[4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]cyclohexyl]carbamate
CID 86666675
N-[(3R)-1-acetylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67033277

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 66867713) is 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1cc(-c2ncnc3c(C(=O)N[C@@H]4CCNC4)c[nH]c23)c(OCC2CC2)cc1F.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XYJOFNKWUBMRRS-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-30-18-6-14(17(7-16(18)23)31-10-12-2-3-12)19-21-20(27-11-26-19)15(9-25-21)22(29)28-13-4-5-24-8-13/h6-7,9,11-13,24-25H,2-5,8,10H2,1H3,(H,28,29)/t13-/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 66867713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).