1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea

C29H27F3N8O2 — CID 69458582

IUPAC1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NC(CCN)c4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H27F3N8O2/c1-42-25-6-5-21(16-22(25)29(30,31)32)37-28(41)36-20-4-2-3-19(15-20)24-17-40-14-13-35-27(40)26(39-24)38-23(7-10-33)18-8-11-34-12-9-18/h2-6,8-9,11-17,23H,7,10,33H2,1H3,(H,38,39)(H2,36,37,41)
InChIKeyLMPZOUKWTRACSA-UHFFFAOYSA-N
MW576.58 g/mol
LogP5.96
Rot. Bonds9

About 1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea

1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 69458582) has the molecular formula C29H27F3N8O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
PubChem CID69458582
Molecular FormulaC29H27F3N8O2
Molecular Weight576.58 g/mol
Exact Mass576.22
IUPAC Name1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NC(CCN)c4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H27F3N8O2/c1-42-25-6-5-21(16-22(25)29(30,31)32)37-28(41)36-20-4-2-3-19(15-20)24-17-40-14-13-35-27(40)26(39-24)38-23(7-10-33)18-8-11-34-12-9-18/h2-6,8-9,11-17,23H,7,10,33H2,1H3,(H,38,39)(H2,36,37,41)
InChIKeyLMPZOUKWTRACSA-UHFFFAOYSA-N
XLogP5.96
TPSA131.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea (CID 69458582) is 1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NC(CCN)c4ccncc4)n3)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is LMPZOUKWTRACSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O2/c1-42-25-6-5-21(16-22(25)29(30,31)32)37-28(41)36-20-4-2-3-19(15-20)24-17-40-14-13-35-27(40)26(39-24)38-23(7-10-33)18-8-11-34-12-9-18/h2-6,8-9,11-17,23H,7,10,33H2,1H3,(H,38,39)(H2,36,37,41).
What are the key properties of 1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 576.58 g/mol, XLogP of 5.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[(3-amino-1-pyridin-4-ylpropyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69458582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).