1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea

C34H36N6O3 — CID 71745670

IUPAC1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCCCC5)cc4)cc23)cc1
InChIInChI=1S/C34H36N6O3/c41-34(38-27-7-3-1-4-8-27)39-28-13-9-25(10-14-28)17-18-35-32-30-23-31(43-33(30)37-24-36-32)26-11-15-29(16-12-26)42-22-21-40-19-5-2-6-20-40/h1,3-4,7-16,23-24H,2,5-6,17-22H2,(H,35,36,37)(H2,38,39,41)
InChIKeyIVIDJNDYMLDNQO-UHFFFAOYSA-N
MW576.70 g/mol
LogP7.05
Rot. Bonds11

About 1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea

1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea (PubChem CID 71745670) has the molecular formula C34H36N6O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is 1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea
PubChem CID71745670
Molecular FormulaC34H36N6O3
Molecular Weight576.70 g/mol
Exact Mass576.28
IUPAC Name1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCCCC5)cc4)cc23)cc1
InChIInChI=1S/C34H36N6O3/c41-34(38-27-7-3-1-4-8-27)39-28-13-9-25(10-14-28)17-18-35-32-30-23-31(43-33(30)37-24-36-32)26-11-15-29(16-12-26)42-22-21-40-19-5-2-6-20-40/h1,3-4,7-16,23-24H,2,5-6,17-22H2,(H,35,36,37)(H2,38,39,41)
InChIKeyIVIDJNDYMLDNQO-UHFFFAOYSA-N
XLogP7.05
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea?
The IUPAC name of 1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea (CID 71745670) is 1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea.
What is the SMILES notation for 1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea?
The canonical SMILES for 1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea is O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCCCC5)cc4)cc23)cc1.
What is the InChIKey of 1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea?
The InChIKey is IVIDJNDYMLDNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O3/c41-34(38-27-7-3-1-4-8-27)39-28-13-9-25(10-14-28)17-18-35-32-30-23-31(43-33(30)37-24-36-32)26-11-15-29(16-12-26)42-22-21-40-19-5-2-6-20-40/h1,3-4,7-16,23-24H,2,5-6,17-22H2,(H,35,36,37)(H2,38,39,41).
What are the key properties of 1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea?
1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea has a molecular weight of 576.70 g/mol, XLogP of 7.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[2-[[6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea is sourced from PubChem (CID 71745670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).