N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C20H19N5O3 — CID 162362186

IUPACN-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)c12
InChIInChI=1S/C20H19N5O3/c1-12-9-21-19-17(12)18(22-10-23-19)13-4-6-25(7-5-13)20(26)24-14-2-3-15-16(8-14)28-11-27-15/h2-4,8-10H,5-7,11H2,1H3,(H,24,26)(H,21,22,23)
InChIKeyVBXRREYHNWSZHB-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.32
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162362186) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162362186
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)c12
InChIInChI=1S/C20H19N5O3/c1-12-9-21-19-17(12)18(22-10-23-19)13-4-6-25(7-5-13)20(26)24-14-2-3-15-16(8-14)28-11-27-15/h2-4,8-10H,5-7,11H2,1H3,(H,24,26)(H,21,22,23)
InChIKeyVBXRREYHNWSZHB-UHFFFAOYSA-N
XLogP3.32
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162362186) is N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)c12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is VBXRREYHNWSZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-12-9-21-19-17(12)18(22-10-23-19)13-4-6-25(7-5-13)20(26)24-14-2-3-15-16(8-14)28-11-27-15/h2-4,8-10H,5-7,11H2,1H3,(H,24,26)(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162362186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).