N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide

C28H29N7OS — CID 44589971

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CCN(c2ncccn2)C3)nc1
InChIInChI=1S/C28H29N7OS/c29-22-6-4-20(24-3-1-16-37-24)17-23(22)33-26(36)21-5-7-25(32-18-21)34-13-8-28(9-14-34)10-15-35(19-28)27-30-11-2-12-31-27/h1-7,11-12,16-18H,8-10,13-15,19,29H2,(H,33,36)
InChIKeyNFQREKHBSNHJAN-UHFFFAOYSA-N
MW511.66 g/mol
LogP4.93
Rot. Bonds5

About N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide (PubChem CID 44589971) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
PubChem CID44589971
Molecular FormulaC28H29N7OS
Molecular Weight511.66 g/mol
Exact Mass511.22
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CCN(c2ncccn2)C3)nc1
InChIInChI=1S/C28H29N7OS/c29-22-6-4-20(24-3-1-16-37-24)17-23(22)33-26(36)21-5-7-25(32-18-21)34-13-8-28(9-14-34)10-15-35(19-28)27-30-11-2-12-31-27/h1-7,11-12,16-18H,8-10,13-15,19,29H2,(H,33,36)
InChIKeyNFQREKHBSNHJAN-UHFFFAOYSA-N
XLogP4.93
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide (CID 44589971) is N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CCN(c2ncccn2)C3)nc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The InChIKey is NFQREKHBSNHJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c29-22-6-4-20(24-3-1-16-37-24)17-23(22)33-26(36)21-5-7-25(32-18-21)34-13-8-28(9-14-34)10-15-35(19-28)27-30-11-2-12-31-27/h1-7,11-12,16-18H,8-10,13-15,19,29H2,(H,33,36).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide has a molecular weight of 511.66 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-6-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carboxamide is sourced from PubChem (CID 44589971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).