N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide

C28H33N7O2S — CID 121405095

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCCC23CCN(C(=O)N2CCCC2)CC3)nc1
InChIInChI=1S/C28H33N7O2S/c29-22-7-6-20(24-5-3-16-38-24)17-23(22)32-25(36)21-18-30-26(31-19-21)35-13-4-8-28(35)9-14-34(15-10-28)27(37)33-11-1-2-12-33/h3,5-7,16-19H,1-2,4,8-15,29H2,(H,32,36)
InChIKeyMAAMKHKIOBWUDC-UHFFFAOYSA-N
MW531.69 g/mol
LogP4.69
Rot. Bonds4

About N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide (PubChem CID 121405095) has the molecular formula C28H33N7O2S and a molecular weight of 531.69 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide
PubChem CID121405095
Molecular FormulaC28H33N7O2S
Molecular Weight531.69 g/mol
Exact Mass531.24
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCCC23CCN(C(=O)N2CCCC2)CC3)nc1
InChIInChI=1S/C28H33N7O2S/c29-22-7-6-20(24-5-3-16-38-24)17-23(22)32-25(36)21-18-30-26(31-19-21)35-13-4-8-28(35)9-14-34(15-10-28)27(37)33-11-1-2-12-33/h3,5-7,16-19H,1-2,4,8-15,29H2,(H,32,36)
InChIKeyMAAMKHKIOBWUDC-UHFFFAOYSA-N
XLogP4.69
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 54.69
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 N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide (CID 121405095) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCCC23CCN(C(=O)N2CCCC2)CC3)nc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide?
The InChIKey is MAAMKHKIOBWUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2S/c29-22-7-6-20(24-5-3-16-38-24)17-23(22)32-25(36)21-18-30-26(31-19-21)35-13-4-8-28(35)9-14-34(15-10-28)27(37)33-11-1-2-12-33/h3,5-7,16-19H,1-2,4,8-15,29H2,(H,32,36).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide has a molecular weight of 531.69 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-[8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 121405095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).