1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

C30H28F3N7O3 — CID 11512683

IUPAC1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCCOc1cc(OCC)c(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C30H28F3N7O3/c1-3-42-25-16-26(43-4-2)23(15-22(25)30(31,32)33)39-29(41)37-21-7-5-6-20(14-21)24-18-40-13-12-35-28(40)27(38-24)36-17-19-8-10-34-11-9-19/h5-16,18H,3-4,17H2,1-2H3,(H,36,38)(H2,37,39,41)
InChIKeyBDNDOZRIKYDPKJ-UHFFFAOYSA-N
MW591.59 g/mol
LogP6.86
Rot. Bonds10

About 1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 11512683) has the molecular formula C30H28F3N7O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is 1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID11512683
Molecular FormulaC30H28F3N7O3
Molecular Weight591.59 g/mol
Exact Mass591.22
IUPAC Name1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCCOc1cc(OCC)c(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C30H28F3N7O3/c1-3-42-25-16-26(43-4-2)23(15-22(25)30(31,32)33)39-29(41)37-21-7-5-6-20(14-21)24-18-40-13-12-35-28(40)27(38-24)36-17-19-8-10-34-11-9-19/h5-16,18H,3-4,17H2,1-2H3,(H,36,38)(H2,37,39,41)
InChIKeyBDNDOZRIKYDPKJ-UHFFFAOYSA-N
XLogP6.86
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 11512683) is 1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is CCOc1cc(OCC)c(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.
What is the InChIKey of 1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is BDNDOZRIKYDPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O3/c1-3-42-25-16-26(43-4-2)23(15-22(25)30(31,32)33)39-29(41)37-21-7-5-6-20(14-21)24-18-40-13-12-35-28(40)27(38-24)36-17-19-8-10-34-11-9-19/h5-16,18H,3-4,17H2,1-2H3,(H,36,38)(H2,37,39,41).
What are the key properties of 1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 591.59 g/mol, XLogP of 6.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-diethoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 11512683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).