1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide

C24H25N5O3 — CID 129295561

IUPAC1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cccc(N)c3)cn1)CC21COC1
InChIInChI=1S/C24H25N5O3/c1-28(7-8-30)22(31)17-5-6-20-21(10-17)29(13-24(20)14-32-15-24)23-26-11-18(12-27-23)16-3-2-4-19(25)9-16/h2-6,9-12,30H,7-8,13-15,25H2,1H3
InChIKeyHHODTBSBUVONSB-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.21
Rot. Bonds5

About 1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide

1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide (PubChem CID 129295561) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide.

Molecular Properties

Compound Name1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
PubChem CID129295561
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
SMILESCN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cccc(N)c3)cn1)CC21COC1
InChIInChI=1S/C24H25N5O3/c1-28(7-8-30)22(31)17-5-6-20-21(10-17)29(13-24(20)14-32-15-24)23-26-11-18(12-27-23)16-3-2-4-19(25)9-16/h2-6,9-12,30H,7-8,13-15,25H2,1H3
InChIKeyHHODTBSBUVONSB-UHFFFAOYSA-N
XLogP2.21
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The IUPAC name of 1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide (CID 129295561) is 1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide.
What is the SMILES notation for 1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The canonical SMILES for 1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide is CN(CCO)C(=O)c1ccc2c(c1)N(c1ncc(-c3cccc(N)c3)cn1)CC21COC1.
What is the InChIKey of 1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
The InChIKey is HHODTBSBUVONSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-28(7-8-30)22(31)17-5-6-20-21(10-17)29(13-24(20)14-32-15-24)23-26-11-18(12-27-23)16-3-2-4-19(25)9-16/h2-6,9-12,30H,7-8,13-15,25H2,1H3.
What are the key properties of 1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide?
1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-aminophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,3'-oxetane]-6-carboxamide is sourced from PubChem (CID 129295561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).