1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea

C17H23N5O — CID 19601509

IUPAC1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIInChI=1S/C17H23N5O/c1-3-8-18-17(23)21-15-5-4-14-16(20-15)13(11-19-14)12-6-9-22(2)10-7-12/h3-5,11-12,19H,1,6-10H2,2H3,(H2,18,20,21,23)
InChIKeyHWPVZLKUTRWTAL-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.68
Rot. Bonds4

About 1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea

1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea (PubChem CID 19601509) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea
PubChem CID19601509
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIInChI=1S/C17H23N5O/c1-3-8-18-17(23)21-15-5-4-14-16(20-15)13(11-19-14)12-6-9-22(2)10-7-12/h3-5,11-12,19H,1,6-10H2,2H3,(H2,18,20,21,23)
InChIKeyHWPVZLKUTRWTAL-UHFFFAOYSA-N
XLogP2.68
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
CID 11808793
N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pentanamide
CID 10925076
2-methyl-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 11035452
4-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 19601454
3,4-difluoro-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 19601483
(E)-N-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]hex-3-enamide
CID 19601566
4-fluoro-N-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 10959868
4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzenesulfonamide
CID 11760896
cyclooctyl N-[3-(1-propan-2-ylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]carbamate
CID 19601574
N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylsulfonylbenzamide
CID 18969225
4-methoxybenzoic acid;1-(2-methylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]urea
CID 19601513
1-(3-ethylthieno[3,2-b]pyridin-5-yl)-3-prop-2-enylurea
CID 57132625

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea (CID 19601509) is 1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea is C=CCNC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1.
What is the InChIKey of 1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea?
The InChIKey is HWPVZLKUTRWTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-8-18-17(23)21-15-5-4-14-16(20-15)13(11-19-14)12-6-9-22(2)10-7-12/h3-5,11-12,19H,1,6-10H2,2H3,(H2,18,20,21,23).
What are the key properties of 1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea?
1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea has a molecular weight of 313.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-prop-2-enylurea is sourced from PubChem (CID 19601509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).