1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea

C34H29ClN8O2 — CID 67160743

IUPAC1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-c2nc3c(Cl)cccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C34H29ClN8O2/c35-28-13-6-16-43-31(29-14-15-36-33(40-29)37-26-11-5-12-27(22-26)42-17-19-45-20-18-42)30(41-32(28)43)23-7-4-10-25(21-23)39-34(44)38-24-8-2-1-3-9-24/h1-16,21-22H,17-20H2,(H,36,37,40)(H2,38,39,44)
InChIKeyMEEWNVCFHTWSBB-UHFFFAOYSA-N
MW617.11 g/mol
LogP7.34
Rot. Bonds7

About 1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea

1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea (PubChem CID 67160743) has the molecular formula C34H29ClN8O2 and a molecular weight of 617.11 g/mol. Its IUPAC name is 1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea
PubChem CID67160743
Molecular FormulaC34H29ClN8O2
Molecular Weight617.11 g/mol
Exact Mass616.21
IUPAC Name1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-c2nc3c(Cl)cccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C34H29ClN8O2/c35-28-13-6-16-43-31(29-14-15-36-33(40-29)37-26-11-5-12-27(22-26)42-17-19-45-20-18-42)30(41-32(28)43)23-7-4-10-25(21-23)39-34(44)38-24-8-2-1-3-9-24/h1-16,21-22H,17-20H2,(H,36,37,40)(H2,38,39,44)
InChIKeyMEEWNVCFHTWSBB-UHFFFAOYSA-N
XLogP7.34
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.11
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea (CID 67160743) is 1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(-c2nc3c(Cl)cccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1.
What is the InChIKey of 1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea?
The InChIKey is MEEWNVCFHTWSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN8O2/c35-28-13-6-16-43-31(29-14-15-36-33(40-29)37-26-11-5-12-27(22-26)42-17-19-45-20-18-42)30(41-32(28)43)23-7-4-10-25(21-23)39-34(44)38-24-8-2-1-3-9-24/h1-16,21-22H,17-20H2,(H,36,37,40)(H2,38,39,44).
What are the key properties of 1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea?
1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea has a molecular weight of 617.11 g/mol, XLogP of 7.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-chloro-3-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 67160743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).