1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea

C31H32F2N10O3 — CID 86274533

IUPAC1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c3ccccc23)nc(Nc2ccncn2)c1N1CCOCC1
InChIInChI=1S/C31H32F2N10O3/c1-3-35-31(44)40-30-27(42-11-13-45-14-12-42)29(37-25-9-10-34-18-36-25)38-28(39-30)26-20-7-5-6-8-24(20)43(41-26)17-21-22(32)15-19(46-4-2)16-23(21)33/h5-10,15-16,18H,3-4,11-14,17H2,1-2H3,(H3,34,35,36,37,38,39,40,44)
InChIKeyWTFDZDWIIAAQKH-UHFFFAOYSA-N
MW630.66 g/mol
LogP4.73
Rot. Bonds10

About 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea

1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea (PubChem CID 86274533) has the molecular formula C31H32F2N10O3 and a molecular weight of 630.66 g/mol. Its IUPAC name is 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea
PubChem CID86274533
Molecular FormulaC31H32F2N10O3
Molecular Weight630.66 g/mol
Exact Mass630.26
IUPAC Name1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c3ccccc23)nc(Nc2ccncn2)c1N1CCOCC1
InChIInChI=1S/C31H32F2N10O3/c1-3-35-31(44)40-30-27(42-11-13-45-14-12-42)29(37-25-9-10-34-18-36-25)38-28(39-30)26-20-7-5-6-8-24(20)43(41-26)17-21-22(32)15-19(46-4-2)16-23(21)33/h5-10,15-16,18H,3-4,11-14,17H2,1-2H3,(H3,34,35,36,37,38,39,40,44)
InChIKeyWTFDZDWIIAAQKH-UHFFFAOYSA-N
XLogP4.73
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
The IUPAC name of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea (CID 86274533) is 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea.
What is the SMILES notation for 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
The canonical SMILES for 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea is CCNC(=O)Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c3ccccc23)nc(Nc2ccncn2)c1N1CCOCC1.
What is the InChIKey of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
The InChIKey is WTFDZDWIIAAQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N10O3/c1-3-35-31(44)40-30-27(42-11-13-45-14-12-42)29(37-25-9-10-34-18-36-25)38-28(39-30)26-20-7-5-6-8-24(20)43(41-26)17-21-22(32)15-19(46-4-2)16-23(21)33/h5-10,15-16,18H,3-4,11-14,17H2,1-2H3,(H3,34,35,36,37,38,39,40,44).
What are the key properties of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea has a molecular weight of 630.66 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea is sourced from PubChem (CID 86274533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).