4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile

C25H25FN8O — CID 68683969

IUPAC4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(OCF)cccn23)n1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C25H25FN8O/c1-17(18-4-6-20(7-5-18)33-11-8-28-9-12-33)31-25-30-14-19(13-27)23(32-25)21-15-29-24-22(35-16-26)3-2-10-34(21)24/h2-7,10,14-15,17,28H,8-9,11-12,16H2,1H3,(H,30,31,32)/t17-/m0/s1
InChIKeySPYRYWHIOPBOTC-KRWDZBQOSA-N
MW472.53 g/mol
LogP3.55
Rot. Bonds7

About 4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile

4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 68683969) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID68683969
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(OCF)cccn23)n1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C25H25FN8O/c1-17(18-4-6-20(7-5-18)33-11-8-28-9-12-33)31-25-30-14-19(13-27)23(32-25)21-15-29-24-22(35-16-26)3-2-10-34(21)24/h2-7,10,14-15,17,28H,8-9,11-12,16H2,1H3,(H,30,31,32)/t17-/m0/s1
InChIKeySPYRYWHIOPBOTC-KRWDZBQOSA-N
XLogP3.55
TPSA103.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile (CID 68683969) is 4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncc(C#N)c(-c2cnc3c(OCF)cccn23)n1)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is SPYRYWHIOPBOTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25FN8O/c1-17(18-4-6-20(7-5-18)33-11-8-28-9-12-33)31-25-30-14-19(13-27)23(32-25)21-15-29-24-22(35-16-26)3-2-10-34(21)24/h2-7,10,14-15,17,28H,8-9,11-12,16H2,1H3,(H,30,31,32)/t17-/m0/s1.
What are the key properties of 4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile?
4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 472.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(fluoromethoxy)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperazin-1-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68683969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).