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

C23H27ClFN5O3 — CID 67956749

IUPAC4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CCNC[C@H]1O.Cl
InChIInChI=1S/C23H26FN5O3.ClH/c1-12-19(23(31)29-16-6-7-25-9-17(16)30)21-22(28-12)20(26-11-27-21)15-5-4-14(24)8-18(15)32-10-13-2-3-13;/h4-5,8,11,13,16-17,25,28,30H,2-3,6-7,9-10H2,1H3,(H,29,31);1H/t16-,17+;/m0./s1
InChIKeyFMCHOBOTXPJMIB-MCJVGQIASA-N
MW475.95 g/mol
LogP2.74
Rot. Bonds6

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

4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride (PubChem CID 67956749) has the molecular formula C23H27ClFN5O3 and a molecular weight of 475.95 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
PubChem CID67956749
Molecular FormulaC23H27ClFN5O3
Molecular Weight475.95 g/mol
Exact Mass475.18
IUPAC Name4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CCNC[C@H]1O.Cl
InChIInChI=1S/C23H26FN5O3.ClH/c1-12-19(23(31)29-16-6-7-25-9-17(16)30)21-22(28-12)20(26-11-27-21)15-5-4-14(24)8-18(15)32-10-13-2-3-13;/h4-5,8,11,13,16-17,25,28,30H,2-3,6-7,9-10H2,1H3,(H,29,31);1H/t16-,17+;/m0./s1
InChIKeyFMCHOBOTXPJMIB-MCJVGQIASA-N
XLogP2.74
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride (CID 67956749) is 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-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-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride is Cc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CCNC[C@H]1O.Cl.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The InChIKey is FMCHOBOTXPJMIB-MCJVGQIASA-N. The full InChI is InChI=1S/C23H26FN5O3.ClH/c1-12-19(23(31)29-16-6-7-25-9-17(16)30)21-22(28-12)20(26-11-27-21)15-5-4-14(24)8-18(15)32-10-13-2-3-13;/h4-5,8,11,13,16-17,25,28,30H,2-3,6-7,9-10H2,1H3,(H,29,31);1H/t16-,17+;/m0./s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride has a molecular weight of 475.95 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R,4S)-3-hydroxypiperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride is sourced from PubChem (CID 67956749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).