1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

C31H25N7O2 — CID 46878906

IUPAC1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C31H25N7O2/c39-31(37-26-11-4-5-12-28(26)40-25-9-2-1-3-10-25)35-24-8-6-7-23(19-24)27-21-38-18-17-33-30(38)29(36-27)34-20-22-13-15-32-16-14-22/h1-19,21H,20H2,(H,34,36)(H2,35,37,39)
InChIKeyFUQDVEKSFKFAGI-UHFFFAOYSA-N
MW527.59 g/mol
LogP6.84
Rot. Bonds8

About 1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 46878906) has the molecular formula C31H25N7O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID46878906
Molecular FormulaC31H25N7O2
Molecular Weight527.59 g/mol
Exact Mass527.21
IUPAC Name1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESO=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C31H25N7O2/c39-31(37-26-11-4-5-12-28(26)40-25-9-2-1-3-10-25)35-24-8-6-7-23(19-24)27-21-38-18-17-33-30(38)29(36-27)34-20-22-13-15-32-16-14-22/h1-19,21H,20H2,(H,34,36)(H2,35,37,39)
InChIKeyFUQDVEKSFKFAGI-UHFFFAOYSA-N
XLogP6.84
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 46878906) is 1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is FUQDVEKSFKFAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O2/c39-31(37-26-11-4-5-12-28(26)40-25-9-2-1-3-10-25)35-24-8-6-7-23(19-24)27-21-38-18-17-33-30(38)29(36-27)34-20-22-13-15-32-16-14-22/h1-19,21H,20H2,(H,34,36)(H2,35,37,39).
What are the key properties of 1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 527.59 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyphenyl)-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 46878906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).