1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea

C23H30FN5O3 — CID 91824902

IUPAC1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea
SMILESCCNC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C23H30FN5O3/c1-3-25-23(30)28-15(2)17-6-8-18(9-7-17)32-19-10-11-29(12-19)21-20(24)22(27-14-26-21)31-13-16-4-5-16/h6-9,14-16,19H,3-5,10-13H2,1-2H3,(H2,25,28,30)/t15-,19?/m0/s1
InChIKeyIDERNRLYRDOAFW-FUKCDUGKSA-N
MW443.52 g/mol
LogP3.44
Rot. Bonds9

About 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea

1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea (PubChem CID 91824902) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea.

Molecular Properties

Compound Name1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea
PubChem CID91824902
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Name1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea
SMILESCCNC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1
InChIInChI=1S/C23H30FN5O3/c1-3-25-23(30)28-15(2)17-6-8-18(9-7-17)32-19-10-11-29(12-19)21-20(24)22(27-14-26-21)31-13-16-4-5-16/h6-9,14-16,19H,3-5,10-13H2,1-2H3,(H2,25,28,30)/t15-,19?/m0/s1
InChIKeyIDERNRLYRDOAFW-FUKCDUGKSA-N
XLogP3.44
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea?
The IUPAC name of 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea (CID 91824902) is 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea.
What is the SMILES notation for 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea?
The canonical SMILES for 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea is CCNC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1.
What is the InChIKey of 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea?
The InChIKey is IDERNRLYRDOAFW-FUKCDUGKSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-3-25-23(30)28-15(2)17-6-8-18(9-7-17)32-19-10-11-29(12-19)21-20(24)22(27-14-26-21)31-13-16-4-5-16/h6-9,14-16,19H,3-5,10-13H2,1-2H3,(H2,25,28,30)/t15-,19?/m0/s1.
What are the key properties of 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea?
1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea has a molecular weight of 443.52 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-ethylurea is sourced from PubChem (CID 91824902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).