1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea

C28H28N6O — CID 68794056

IUPAC1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea
SMILESCN1CCCCC1C(NC(=O)Nc1ccc2n[nH]c(C#Cc3cccnc3)c2c1)c1ccccc1
InChIInChI=1S/C28H28N6O/c1-34-17-6-5-11-26(34)27(21-9-3-2-4-10-21)31-28(35)30-22-13-15-25-23(18-22)24(32-33-25)14-12-20-8-7-16-29-19-20/h2-4,7-10,13,15-16,18-19,26-27H,5-6,11,17H2,1H3,(H,32,33)(H2,30,31,35)
InChIKeyMORFHQMAZSSNBC-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.70
Rot. Bonds4

About 1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea

1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea (PubChem CID 68794056) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea
PubChem CID68794056
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea
SMILESCN1CCCCC1C(NC(=O)Nc1ccc2n[nH]c(C#Cc3cccnc3)c2c1)c1ccccc1
InChIInChI=1S/C28H28N6O/c1-34-17-6-5-11-26(34)27(21-9-3-2-4-10-21)31-28(35)30-22-13-15-25-23(18-22)24(32-33-25)14-12-20-8-7-16-29-19-20/h2-4,7-10,13,15-16,18-19,26-27H,5-6,11,17H2,1H3,(H,32,33)(H2,30,31,35)
InChIKeyMORFHQMAZSSNBC-UHFFFAOYSA-N
XLogP4.70
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea with MolForge

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Related Compounds

1-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]-3-(3-pyridin-2-yl-1H-indazol-5-yl)urea
CID 25152352
1-(1H-indazol-6-yl)-3-[[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]urea
CID 25153813
3-benzamido-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
CID 68724354
1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea
CID 68740421
3-iodo-5-[[(1-methylpiperidin-2-yl)-phenylmethyl]carbamoylamino]indazole-1-carboxylic acid
CID 68726088
(1S)-N-methyl-1-[(2S)-1-methylpiperidin-2-yl]-1-phenylmethanamine
CID 67869065
4-amino-3,5-dichloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]benzamide;hydrochloride
CID 67165144
2,5-dichloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl]-phenylmethyl]thiophene-3-carboxamide
CID 11339141
2,3-dichloro-N-[(S)-[(2S)-1-methylazepan-2-yl]-phenylmethyl]benzamide
CID 129152159
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
CID 69104804
3-(2-phenylethynyl)-2H-indazole-5-carboxamide
CID 22479958
N-[phenyl-(1-prop-2-enylpiperidin-2-yl)methyl]benzamide
CID 68572281

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea?
The IUPAC name of 1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea (CID 68794056) is 1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea.
What is the SMILES notation for 1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea?
The canonical SMILES for 1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea is CN1CCCCC1C(NC(=O)Nc1ccc2n[nH]c(C#Cc3cccnc3)c2c1)c1ccccc1.
What is the InChIKey of 1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea?
The InChIKey is MORFHQMAZSSNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-34-17-6-5-11-26(34)27(21-9-3-2-4-10-21)31-28(35)30-22-13-15-25-23(18-22)24(32-33-25)14-12-20-8-7-16-29-19-20/h2-4,7-10,13,15-16,18-19,26-27H,5-6,11,17H2,1H3,(H,32,33)(H2,30,31,35).
What are the key properties of 1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea?
1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea has a molecular weight of 464.57 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpiperidin-2-yl)-phenylmethyl]-3-[3-(2-pyridin-3-ylethynyl)-2H-indazol-5-yl]urea is sourced from PubChem (CID 68794056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).