4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride

C24H29ClFN5O4 — CID 77438225

IUPAC4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCOc1cc(-c2ncnc3c(C(=O)NC4CCNCC4O)c(C)[nH]c23)c(OCC2CC2)cc1F.Cl
InChIInChI=1S/C24H28FN5O4.ClH/c1-12-20(24(32)30-16-5-6-26-9-17(16)31)22-23(29-12)21(27-11-28-22)14-7-19(33-2)15(25)8-18(14)34-10-13-3-4-13;/h7-8,11,13,16-17,26,29,31H,3-6,9-10H2,1-2H3,(H,30,32);1H
InChIKeyLBTCMZHBEANHLS-UHFFFAOYSA-N
MW505.98 g/mol
LogP2.74
Rot. Bonds7

About 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride

4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride (PubChem CID 77438225) has the molecular formula C24H29ClFN5O4 and a molecular weight of 505.98 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
PubChem CID77438225
Molecular FormulaC24H29ClFN5O4
Molecular Weight505.98 g/mol
Exact Mass505.19
IUPAC Name4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCOc1cc(-c2ncnc3c(C(=O)NC4CCNCC4O)c(C)[nH]c23)c(OCC2CC2)cc1F.Cl
InChIInChI=1S/C24H28FN5O4.ClH/c1-12-20(24(32)30-16-5-6-26-9-17(16)31)22-23(29-12)21(27-11-28-22)14-7-19(33-2)15(25)8-18(14)34-10-13-3-4-13;/h7-8,11,13,16-17,26,29,31H,3-6,9-10H2,1-2H3,(H,30,32);1H
InChIKeyLBTCMZHBEANHLS-UHFFFAOYSA-N
XLogP2.74
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The IUPAC name of 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) is 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride is COc1cc(-c2ncnc3c(C(=O)NC4CCNCC4O)c(C)[nH]c23)c(OCC2CC2)cc1F.Cl.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The InChIKey is LBTCMZHBEANHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4.ClH/c1-12-20(24(32)30-16-5-6-26-9-17(16)31)22-23(29-12)21(27-11-28-22)14-7-19(33-2)15(25)8-18(14)34-10-13-3-4-13;/h7-8,11,13,16-17,26,29,31H,3-6,9-10H2,1-2H3,(H,30,32);1H.
What are the key properties of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride has a molecular weight of 505.98 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-(3-hydroxypiperidin-4-yl)-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride is sourced from PubChem (CID 77438225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).