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

C29H29ClN8O2 — CID 11541323

IUPAC1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCN(C)CCOc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C29H29ClN8O2/c1-37(2)14-15-40-26-7-6-22(30)17-24(26)36-29(39)34-23-5-3-4-21(16-23)25-19-38-13-12-32-28(38)27(35-25)33-18-20-8-10-31-11-9-20/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,33,35)(H2,34,36,39)
InChIKeyCENDPXPRIAZISG-UHFFFAOYSA-N
MW557.06 g/mol
LogP5.64
Rot. Bonds10

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

1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 11541323) has the molecular formula C29H29ClN8O2 and a molecular weight of 557.06 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
PubChem CID11541323
Molecular FormulaC29H29ClN8O2
Molecular Weight557.06 g/mol
Exact Mass556.21
IUPAC Name1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
SMILESCN(C)CCOc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C29H29ClN8O2/c1-37(2)14-15-40-26-7-6-22(30)17-24(26)36-29(39)34-23-5-3-4-21(16-23)25-19-38-13-12-32-28(38)27(35-25)33-18-20-8-10-31-11-9-20/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,33,35)(H2,34,36,39)
InChIKeyCENDPXPRIAZISG-UHFFFAOYSA-N
XLogP5.64
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.06
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The IUPAC name of 1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 11541323) is 1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The canonical SMILES for 1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is CN(C)CCOc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.
What is the InChIKey of 1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
The InChIKey is CENDPXPRIAZISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O2/c1-37(2)14-15-40-26-7-6-22(30)17-24(26)36-29(39)34-23-5-3-4-21(16-23)25-19-38-13-12-32-28(38)27(35-25)33-18-20-8-10-31-11-9-20/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,33,35)(H2,34,36,39).
What are the key properties of 1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?
1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 557.06 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 11541323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).