1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea

C25H22F3N9O2 — CID 44599528

IUPAC1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2[nH]1
InChIInChI=1S/C25H22F3N9O2/c26-25(27,28)14-37-7-5-17-21(36-8-10-39-11-9-36)33-20(34-22(17)37)15-3-4-18-19(12-15)32-23(31-18)35-24(38)30-16-2-1-6-29-13-16/h1-7,12-13H,8-11,14H2,(H3,30,31,32,35,38)
InChIKeyKAVNWIYQHVIOII-UHFFFAOYSA-N
MW537.51 g/mol
LogP4.41
Rot. Bonds5

About 1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea

1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea (PubChem CID 44599528) has the molecular formula C25H22F3N9O2 and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea
PubChem CID44599528
Molecular FormulaC25H22F3N9O2
Molecular Weight537.51 g/mol
Exact Mass537.18
IUPAC Name1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2[nH]1
InChIInChI=1S/C25H22F3N9O2/c26-25(27,28)14-37-7-5-17-21(36-8-10-39-11-9-36)33-20(34-22(17)37)15-3-4-18-19(12-15)32-23(31-18)35-24(38)30-16-2-1-6-29-13-16/h1-7,12-13H,8-11,14H2,(H3,30,31,32,35,38)
InChIKeyKAVNWIYQHVIOII-UHFFFAOYSA-N
XLogP4.41
TPSA125.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea (CID 44599528) is 1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)Nc1nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2[nH]1.
What is the InChIKey of 1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea?
The InChIKey is KAVNWIYQHVIOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N9O2/c26-25(27,28)14-37-7-5-17-21(36-8-10-39-11-9-36)33-20(34-22(17)37)15-3-4-18-19(12-15)32-23(31-18)35-24(38)30-16-2-1-6-29-13-16/h1-7,12-13H,8-11,14H2,(H3,30,31,32,35,38).
What are the key properties of 1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea?
1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea has a molecular weight of 537.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1H-benzimidazol-2-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 44599528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).