N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

C36H34N8OS — CID 67161505

IUPACN-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC5(CCNC5)C4)cc3)n2)c1
InChIInChI=1S/C36H34N8OS/c45-32(22-29-7-4-20-46-29)39-27-6-3-5-25(21-27)33-34(44-18-2-1-8-31(44)42-33)30-13-16-38-35(41-30)40-26-9-11-28(12-10-26)43-19-15-36(24-43)14-17-37-23-36/h1-13,16,18,20-21,37H,14-15,17,19,22-24H2,(H,39,45)(H,38,40,41)
InChIKeyYGBAVZMJBDDIKU-UHFFFAOYSA-N
MW626.79 g/mol
LogP6.63
Rot. Bonds8

About N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide

N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 67161505) has the molecular formula C36H34N8OS and a molecular weight of 626.79 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID67161505
Molecular FormulaC36H34N8OS
Molecular Weight626.79 g/mol
Exact Mass626.26
IUPAC NameN-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC5(CCNC5)C4)cc3)n2)c1
InChIInChI=1S/C36H34N8OS/c45-32(22-29-7-4-20-46-29)39-27-6-3-5-25(21-27)33-34(44-18-2-1-8-31(44)42-33)30-13-16-38-35(41-30)40-26-9-11-28(12-10-26)43-19-15-36(24-43)14-17-37-23-36/h1-13,16,18,20-21,37H,14-15,17,19,22-24H2,(H,39,45)(H,38,40,41)
InChIKeyYGBAVZMJBDDIKU-UHFFFAOYSA-N
XLogP6.63
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide (CID 67161505) is N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC5(CCNC5)C4)cc3)n2)c1.
What is the InChIKey of N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is YGBAVZMJBDDIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8OS/c45-32(22-29-7-4-20-46-29)39-27-6-3-5-25(21-27)33-34(44-18-2-1-8-31(44)42-33)30-13-16-38-35(41-30)40-26-9-11-28(12-10-26)43-19-15-36(24-43)14-17-37-23-36/h1-13,16,18,20-21,37H,14-15,17,19,22-24H2,(H,39,45)(H,38,40,41).
What are the key properties of N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide?
N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 626.79 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 67161505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).