N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

C17H18N6O — CID 167971896

IUPACN-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
SMILESCn1cc(CCNC(=O)C2NCc3ncncc32)c2cccnc21
InChIInChI=1S/C17H18N6O/c1-23-9-11(12-3-2-5-19-16(12)23)4-6-20-17(24)15-13-7-18-10-22-14(13)8-21-15/h2-3,5,7,9-10,15,21H,4,6,8H2,1H3,(H,20,24)
InChIKeyFOMQHQHDWFXFAD-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.87
Rot. Bonds4

About N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide

N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (PubChem CID 167971896) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
PubChem CID167971896
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC NameN-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
SMILESCn1cc(CCNC(=O)C2NCc3ncncc32)c2cccnc21
InChIInChI=1S/C17H18N6O/c1-23-9-11(12-3-2-5-19-16(12)23)4-6-20-17(24)15-13-7-18-10-22-14(13)8-21-15/h2-3,5,7,9-10,15,21H,4,6,8H2,1H3,(H,20,24)
InChIKeyFOMQHQHDWFXFAD-UHFFFAOYSA-N
XLogP0.87
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide (CID 167971896) is N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is Cn1cc(CCNC(=O)C2NCc3ncncc32)c2cccnc21.
What is the InChIKey of N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
The InChIKey is FOMQHQHDWFXFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-23-9-11(12-3-2-5-19-16(12)23)4-6-20-17(24)15-13-7-18-10-22-14(13)8-21-15/h2-3,5,7,9-10,15,21H,4,6,8H2,1H3,(H,20,24).
What are the key properties of N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide?
N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 167971896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).