1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea

C20H23FN6O — CID 90114853

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea
SMILESO=C(NCCc1ccc(F)cc1)NC1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H23FN6O/c21-15-3-1-14(2-4-15)5-9-23-20(28)26-16-7-11-27(12-8-16)19-17-6-10-22-18(17)24-13-25-19/h1-4,6,10,13,16H,5,7-9,11-12H2,(H,22,24,25)(H2,23,26,28)
InChIKeySCFNKUWWVUTAEJ-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.61
Rot. Bonds5

About 1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea

1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea (PubChem CID 90114853) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea
PubChem CID90114853
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea
SMILESO=C(NCCc1ccc(F)cc1)NC1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H23FN6O/c21-15-3-1-14(2-4-15)5-9-23-20(28)26-16-7-11-27(12-8-16)19-17-6-10-22-18(17)24-13-25-19/h1-4,6,10,13,16H,5,7-9,11-12H2,(H,22,24,25)(H2,23,26,28)
InChIKeySCFNKUWWVUTAEJ-UHFFFAOYSA-N
XLogP2.61
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 57382810
3-phenyl-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamoylamino]propanoic acid
CID 175439168
4-amino-N-[(4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
5-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 57382847
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
N'-cyclododecyl-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108517458
1-[1-(7H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 157179534
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55740254
2-(3,5-difluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001507
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea (CID 90114853) is 1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea is O=C(NCCc1ccc(F)cc1)NC1CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea?
The InChIKey is SCFNKUWWVUTAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c21-15-3-1-14(2-4-15)5-9-23-20(28)26-16-7-11-27(12-8-16)19-17-6-10-22-18(17)24-13-25-19/h1-4,6,10,13,16H,5,7-9,11-12H2,(H,22,24,25)(H2,23,26,28).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea?
1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea has a molecular weight of 382.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea is sourced from PubChem (CID 90114853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).