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

C23H25N5O4 — CID 77199050

IUPAC4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESO=C(NC1CCCNC1)c1c[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc12
InChIInChI=1S/C23H25N5O4/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)
InChIKeyYERZOSGBUHJLOQ-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.62
Rot. Bonds6

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

4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 77199050) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID77199050
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESO=C(NC1CCCNC1)c1c[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc12
InChIInChI=1S/C23H25N5O4/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)
InChIKeyYERZOSGBUHJLOQ-UHFFFAOYSA-N
XLogP2.62
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.62
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-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 77199050) is 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is O=C(NC1CCCNC1)c1c[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc12.
What is the InChIKey of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is YERZOSGBUHJLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/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).
What are the key properties of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 2.62, 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-piperidin-3-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 77199050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).