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]-2,6-difluorobenzamide

C37H32F2N8O — CID 67160258

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]-2,6-difluorobenzamide
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC5(CCNC5)C4)cc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C37H32F2N8O/c38-28-7-4-8-29(39)32(28)35(48)42-26-6-3-5-24(21-26)33-34(47-19-2-1-9-31(47)45-33)30-14-17-41-36(44-30)43-25-10-12-27(13-11-25)46-20-16-37(23-46)15-18-40-22-37/h1-14,17,19,21,40H,15-16,18,20,22-23H2,(H,42,48)(H,41,43,44)
InChIKeyTTXNPCBKFODIRO-UHFFFAOYSA-N
MW642.71 g/mol
LogP6.92
Rot. Bonds7

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]-2,6-difluorobenzamide

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]-2,6-difluorobenzamide (PubChem CID 67160258) has the molecular formula C37H32F2N8O and a molecular weight of 642.71 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]-2,6-difluorobenzamide.

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]-2,6-difluorobenzamide
PubChem CID67160258
Molecular FormulaC37H32F2N8O
Molecular Weight642.71 g/mol
Exact Mass642.27
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]-2,6-difluorobenzamide
SMILESO=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC5(CCNC5)C4)cc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C37H32F2N8O/c38-28-7-4-8-29(39)32(28)35(48)42-26-6-3-5-24(21-26)33-34(47-19-2-1-9-31(47)45-33)30-14-17-41-36(44-30)43-25-10-12-27(13-11-25)46-20-16-37(23-46)15-18-40-22-37/h1-14,17,19,21,40H,15-16,18,20,22-23H2,(H,42,48)(H,41,43,44)
InChIKeyTTXNPCBKFODIRO-UHFFFAOYSA-N
XLogP6.92
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-2,6-difluorobenzamide?
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]-2,6-difluorobenzamide (CID 67160258) 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]-2,6-difluorobenzamide.
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]-2,6-difluorobenzamide?
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]-2,6-difluorobenzamide is O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC5(CCNC5)C4)cc3)n2)c1)c1c(F)cccc1F.
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]-2,6-difluorobenzamide?
The InChIKey is TTXNPCBKFODIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F2N8O/c38-28-7-4-8-29(39)32(28)35(48)42-26-6-3-5-24(21-26)33-34(47-19-2-1-9-31(47)45-33)30-14-17-41-36(44-30)43-25-10-12-27(13-11-25)46-20-16-37(23-46)15-18-40-22-37/h1-14,17,19,21,40H,15-16,18,20,22-23H2,(H,42,48)(H,41,43,44).
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]-2,6-difluorobenzamide?
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]-2,6-difluorobenzamide has a molecular weight of 642.71 g/mol, XLogP of 6.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]-2,6-difluorobenzamide is sourced from PubChem (CID 67160258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).