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

C38H38N8OS — CID 67162675

IUPACN-[3-[3-[2-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCCN1CCC2(CCN(c3ccc(Nc4nccc(-c5c(-c6cccc(NC(=O)Cc7cccs7)c6)nc6ccccn56)n4)cc3)C2)C1
InChIInChI=1S/C38H38N8OS/c1-2-44-20-16-38(25-44)17-21-45(26-38)30-13-11-28(12-14-30)41-37-39-18-15-32(42-37)36-35(43-33-10-3-4-19-46(33)36)27-7-5-8-29(23-27)40-34(47)24-31-9-6-22-48-31/h3-15,18-19,22-23H,2,16-17,20-21,24-26H2,1H3,(H,40,47)(H,39,41,42)
InChIKeyCKDREJHMNMDGDG-UHFFFAOYSA-N
MW654.84 g/mol
LogP7.37
Rot. Bonds9

About N-[3-[3-[2-[4-(7-ethyl-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-(7-ethyl-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 67162675) has the molecular formula C38H38N8OS and a molecular weight of 654.84 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(7-ethyl-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-(7-ethyl-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 CID67162675
Molecular FormulaC38H38N8OS
Molecular Weight654.84 g/mol
Exact Mass654.29
IUPAC NameN-[3-[3-[2-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
SMILESCCN1CCC2(CCN(c3ccc(Nc4nccc(-c5c(-c6cccc(NC(=O)Cc7cccs7)c6)nc6ccccn56)n4)cc3)C2)C1
InChIInChI=1S/C38H38N8OS/c1-2-44-20-16-38(25-44)17-21-45(26-38)30-13-11-28(12-14-30)41-37-39-18-15-32(42-37)36-35(43-33-10-3-4-19-46(33)36)27-7-5-8-29(23-27)40-34(47)24-31-9-6-22-48-31/h3-15,18-19,22-23H,2,16-17,20-21,24-26H2,1H3,(H,40,47)(H,39,41,42)
InChIKeyCKDREJHMNMDGDG-UHFFFAOYSA-N
XLogP7.37
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 57.37
H-Bond Donors ≤ 52
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-(7-ethyl-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-(7-ethyl-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 67162675) is N-[3-[3-[2-[4-(7-ethyl-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-(7-ethyl-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-(7-ethyl-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 CCN1CCC2(CCN(c3ccc(Nc4nccc(-c5c(-c6cccc(NC(=O)Cc7cccs7)c6)nc6ccccn56)n4)cc3)C2)C1.
What is the InChIKey of N-[3-[3-[2-[4-(7-ethyl-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 CKDREJHMNMDGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8OS/c1-2-44-20-16-38(25-44)17-21-45(26-38)30-13-11-28(12-14-30)41-37-39-18-15-32(42-37)36-35(43-33-10-3-4-19-46(33)36)27-7-5-8-29(23-27)40-34(47)24-31-9-6-22-48-31/h3-15,18-19,22-23H,2,16-17,20-21,24-26H2,1H3,(H,40,47)(H,39,41,42).
What are the key properties of N-[3-[3-[2-[4-(7-ethyl-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-(7-ethyl-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 654.84 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[4-(7-ethyl-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 67162675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).