1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea

C27H30FN7O2 — CID 44600956

IUPAC1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea
SMILESCN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc21
InChIInChI=1S/C27H30FN7O2/c1-33(2)13-14-34-12-11-23-25(34)31-24(32-26(23)35-15-17-37-18-16-35)19-3-7-21(8-4-19)29-27(36)30-22-9-5-20(28)6-10-22/h3-12H,13-18H2,1-2H3,(H2,29,30,36)
InChIKeyWQRRUNWBRWNYJW-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.28
Rot. Bonds7

About 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea

1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 44600956) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea
PubChem CID44600956
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea
SMILESCN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc21
InChIInChI=1S/C27H30FN7O2/c1-33(2)13-14-34-12-11-23-25(34)31-24(32-26(23)35-15-17-37-18-16-35)19-3-7-21(8-4-19)29-27(36)30-22-9-5-20(28)6-10-22/h3-12H,13-18H2,1-2H3,(H2,29,30,36)
InChIKeyWQRRUNWBRWNYJW-UHFFFAOYSA-N
XLogP4.28
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea (CID 44600956) is 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea is CN(C)CCn1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)nc21.
What is the InChIKey of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is WQRRUNWBRWNYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-33(2)13-14-34-12-11-23-25(34)31-24(32-26(23)35-15-17-37-18-16-35)19-3-7-21(8-4-19)29-27(36)30-22-9-5-20(28)6-10-22/h3-12H,13-18H2,1-2H3,(H2,29,30,36).
What are the key properties of 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea?
1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 503.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 44600956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).