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

C33H34N6O3 — CID 71745669

IUPAC1-phenyl-3-[4-[2-[[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCCC5)cc4)cc23)cc1
InChIInChI=1S/C33H34N6O3/c40-33(37-26-6-2-1-3-7-26)38-27-12-8-24(9-13-27)16-17-34-31-29-22-30(42-32(29)36-23-35-31)25-10-14-28(15-11-25)41-21-20-39-18-4-5-19-39/h1-3,6-15,22-23H,4-5,16-21H2,(H,34,35,36)(H2,37,38,40)
InChIKeyKOTFMMXTZBRZSW-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.66
Rot. Bonds11

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

1-phenyl-3-[4-[2-[[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea (PubChem CID 71745669) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-phenyl-3-[4-[2-[[6-[4-(2-pyrrolidin-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-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea
PubChem CID71745669
Molecular FormulaC33H34N6O3
Molecular Weight562.67 g/mol
Exact Mass562.27
IUPAC Name1-phenyl-3-[4-[2-[[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea
SMILESO=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCCC5)cc4)cc23)cc1
InChIInChI=1S/C33H34N6O3/c40-33(37-26-6-2-1-3-7-26)38-27-12-8-24(9-13-27)16-17-34-31-29-22-30(42-32(29)36-23-35-31)25-10-14-28(15-11-25)41-21-20-39-18-4-5-19-39/h1-3,6-15,22-23H,4-5,16-21H2,(H,34,35,36)(H2,37,38,40)
InChIKeyKOTFMMXTZBRZSW-UHFFFAOYSA-N
XLogP6.66
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.66
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-pyrrolidin-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-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea (CID 71745669) is 1-phenyl-3-[4-[2-[[6-[4-(2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea is O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCCC5)cc4)cc23)cc1.
What is the InChIKey of 1-phenyl-3-[4-[2-[[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea?
The InChIKey is KOTFMMXTZBRZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3/c40-33(37-26-6-2-1-3-7-26)38-27-12-8-24(9-13-27)16-17-34-31-29-22-30(42-32(29)36-23-35-31)25-10-14-28(15-11-25)41-21-20-39-18-4-5-19-39/h1-3,6-15,22-23H,4-5,16-21H2,(H,34,35,36)(H2,37,38,40).
What are the key properties of 1-phenyl-3-[4-[2-[[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea?
1-phenyl-3-[4-[2-[[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea has a molecular weight of 562.67 g/mol, XLogP of 6.66, 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-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]urea is sourced from PubChem (CID 71745669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).