4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride

C23H26ClN5O4 — CID 66867473

IUPAC4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CCCNC1)c1c[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc12
InChIInChI=1S/C23H25N5O4.ClH/c29-23(28-14-2-1-7-24-8-14)15-9-25-21-19(15)26-11-27-20(21)18-16(30-10-13-3-4-13)5-6-17-22(18)32-12-31-17;/h5-6,9,11,13-14,24-25H,1-4,7-8,10,12H2,(H,28,29);1H/t14-;/m1./s1
InChIKeyOEJQOPCFFKULHH-PFEQFJNWSA-N
MW471.95 g/mol
LogP3.05
Rot. Bonds6

About 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride

4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride (PubChem CID 66867473) has the molecular formula C23H26ClN5O4 and a molecular weight of 471.95 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
PubChem CID66867473
Molecular FormulaC23H26ClN5O4
Molecular Weight471.95 g/mol
Exact Mass471.17
IUPAC Name4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CCCNC1)c1c[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc12
InChIInChI=1S/C23H25N5O4.ClH/c29-23(28-14-2-1-7-24-8-14)15-9-25-21-19(15)26-11-27-20(21)18-16(30-10-13-3-4-13)5-6-17-22(18)32-12-31-17;/h5-6,9,11,13-14,24-25H,1-4,7-8,10,12H2,(H,28,29);1H/t14-;/m1./s1
InChIKeyOEJQOPCFFKULHH-PFEQFJNWSA-N
XLogP3.05
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The IUPAC name of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride (CID 66867473) is 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride.
What is the SMILES notation for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The canonical SMILES for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride is Cl.O=C(N[C@@H]1CCCNC1)c1c[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc12.
What is the InChIKey of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
The InChIKey is OEJQOPCFFKULHH-PFEQFJNWSA-N. The full InChI is InChI=1S/C23H25N5O4.ClH/c29-23(28-14-2-1-7-24-8-14)15-9-25-21-19(15)26-11-27-20(21)18-16(30-10-13-3-4-13)5-6-17-22(18)32-12-31-17;/h5-6,9,11,13-14,24-25H,1-4,7-8,10,12H2,(H,28,29);1H/t14-;/m1./s1.
What are the key properties of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride?
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride has a molecular weight of 471.95 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3R)-piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide;hydrochloride is sourced from PubChem (CID 66867473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).