N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

C35H35N9O2 — CID 52933592

IUPACN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cc(C)no6)c5)nc5ccccn45)n3)cc2)CC1
InChIInChI=1S/C35H35N9O2/c1-3-42-17-19-43(20-18-42)28-12-10-26(11-13-28)38-35-36-15-14-30(39-35)34-33(40-31-9-4-5-16-44(31)34)25-7-6-8-27(22-25)37-32(45)23-29-21-24(2)41-46-29/h4-16,21-22H,3,17-20,23H2,1-2H3,(H,37,45)(H,36,38,39)
InChIKeyVHQQNBUSHQFCJN-UHFFFAOYSA-N
MW613.73 g/mol
LogP5.82
Rot. Bonds9

About N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (PubChem CID 52933592) has the molecular formula C35H35N9O2 and a molecular weight of 613.73 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
PubChem CID52933592
Molecular FormulaC35H35N9O2
Molecular Weight613.73 g/mol
Exact Mass613.29
IUPAC NameN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cc(C)no6)c5)nc5ccccn45)n3)cc2)CC1
InChIInChI=1S/C35H35N9O2/c1-3-42-17-19-43(20-18-42)28-12-10-26(11-13-28)38-35-36-15-14-30(39-35)34-33(40-31-9-4-5-16-44(31)34)25-7-6-8-27(22-25)37-32(45)23-29-21-24(2)41-46-29/h4-16,21-22H,3,17-20,23H2,1-2H3,(H,37,45)(H,36,38,39)
InChIKeyVHQQNBUSHQFCJN-UHFFFAOYSA-N
XLogP5.82
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The IUPAC name of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide (CID 52933592) is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cc(C)no6)c5)nc5ccccn45)n3)cc2)CC1.
What is the InChIKey of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The InChIKey is VHQQNBUSHQFCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N9O2/c1-3-42-17-19-43(20-18-42)28-12-10-26(11-13-28)38-35-36-15-14-30(39-35)34-33(40-31-9-4-5-16-44(31)34)25-7-6-8-27(22-25)37-32(45)23-29-21-24(2)41-46-29/h4-16,21-22H,3,17-20,23H2,1-2H3,(H,37,45)(H,36,38,39).
What are the key properties of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide has a molecular weight of 613.73 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 52933592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).