4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride

C23H25ClF3N5O3 — CID 66867611

IUPAC4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNCC1)c1c[nH]c2c(-c3cc(F)c(OC(F)F)cc3OCC3CC3)ncnc12
InChIInChI=1S/C23H24F3N5O3.ClH/c24-16-7-14(17(33-10-12-1-2-12)8-18(16)34-23(25)26)19-21-20(30-11-29-19)15(9-28-21)22(32)31-13-3-5-27-6-4-13;/h7-9,11-13,23,27-28H,1-6,10H2,(H,31,32);1H
InChIKeyCDGPAQXEBDWNER-UHFFFAOYSA-N
MW511.93 g/mol
LogP4.06
Rot. Bonds8

About 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride

4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride (PubChem CID 66867611) has the molecular formula C23H25ClF3N5O3 and a molecular weight of 511.93 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
PubChem CID66867611
Molecular FormulaC23H25ClF3N5O3
Molecular Weight511.93 g/mol
Exact Mass511.16
IUPAC Name4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNCC1)c1c[nH]c2c(-c3cc(F)c(OC(F)F)cc3OCC3CC3)ncnc12
InChIInChI=1S/C23H24F3N5O3.ClH/c24-16-7-14(17(33-10-12-1-2-12)8-18(16)34-23(25)26)19-21-20(30-11-29-19)15(9-28-21)22(32)31-13-3-5-27-6-4-13;/h7-9,11-13,23,27-28H,1-6,10H2,(H,31,32);1H
InChIKeyCDGPAQXEBDWNER-UHFFFAOYSA-N
XLogP4.06
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.93
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867713
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
(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 151075817
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-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 66867473
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 77199050
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)-5-fluoro-4-methoxyphenyl]-2,6-dimethyl-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 67033044
4-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]-6-methyl-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 67956538
N-(4-aminocyclohexyl)-4-[5-(cyclobutylmethoxy)-1,3-benzodioxol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
CID 66867908
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[1-(2-hydroxyhexadecyl)piperidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 158655139

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride (CID 66867611) is 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride is Cl.O=C(NC1CCNCC1)c1c[nH]c2c(-c3cc(F)c(OC(F)F)cc3OCC3CC3)ncnc12.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The InChIKey is CDGPAQXEBDWNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3.ClH/c24-16-7-14(17(33-10-12-1-2-12)8-18(16)34-23(25)26)19-21-20(30-11-29-19)15(9-28-21)22(32)31-13-3-5-27-6-4-13;/h7-9,11-13,23,27-28H,1-6,10H2,(H,31,32);1H.
What are the key properties of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride has a molecular weight of 511.93 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-N-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride is sourced from PubChem (CID 66867611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).