1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

C30H29FN8O2 — CID 44601280

IUPAC1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCNc4ccc(F)cc4)c3n2)cc1
InChIInChI=1S/C30H29FN8O2/c31-22-3-7-23(8-4-22)33-14-16-38-15-11-26-28(38)36-27(37-29(26)39-17-19-41-20-18-39)21-1-5-24(6-2-21)34-30(40)35-25-9-12-32-13-10-25/h1-13,15,33H,14,16-20H2,(H2,32,34,35,40)
InChIKeyKVDXRUKWTIIVTB-UHFFFAOYSA-N
MW552.61 g/mol
LogP5.23
Rot. Bonds8

About 1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 44601280) has the molecular formula C30H29FN8O2 and a molecular weight of 552.61 g/mol. Its IUPAC name is 1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID44601280
Molecular FormulaC30H29FN8O2
Molecular Weight552.61 g/mol
Exact Mass552.24
IUPAC Name1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCNc4ccc(F)cc4)c3n2)cc1
InChIInChI=1S/C30H29FN8O2/c31-22-3-7-23(8-4-22)33-14-16-38-15-11-26-28(38)36-27(37-29(26)39-17-19-41-20-18-39)21-1-5-24(6-2-21)34-30(40)35-25-9-12-32-13-10-25/h1-13,15,33H,14,16-20H2,(H2,32,34,35,40)
InChIKeyKVDXRUKWTIIVTB-UHFFFAOYSA-N
XLogP5.23
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44599028
1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44600955
1-[4-[7-[2-[2-(dimethylamino)ethylamino]ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44601448
1-[4-[7-[(2,5-dioxoimidazolidin-4-yl)methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44599030
1-[4-[7-[[3-(carbamoylamino)phenyl]methyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44601277
1-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-pyridin-4-ylurea
CID 69270964
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
N-[2-(dimethylamino)ethyl]-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide;2,2,2-trifluoroacetic acid
CID 46202563
ethyl 5-ethoxy-2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 70975255
1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea
CID 68520644
1-[4-(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 141367192
propan-2-yl 4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68869445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 44601280) is 1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCNc4ccc(F)cc4)c3n2)cc1.
What is the InChIKey of 1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is KVDXRUKWTIIVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O2/c31-22-3-7-23(8-4-22)33-14-16-38-15-11-26-28(38)36-27(37-29(26)39-17-19-41-20-18-39)21-1-5-24(6-2-21)34-30(40)35-25-9-12-32-13-10-25/h1-13,15,33H,14,16-20H2,(H2,32,34,35,40).
What are the key properties of 1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 552.61 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[2-(4-fluoroanilino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 44601280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).