1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea

C33H36N6O3 — CID 71745667

IUPAC1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea
SMILESCCN(CC)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
InChIInChI=1S/C33H36N6O3/c1-3-39(4-2)20-21-41-28-16-12-25(13-17-28)30-22-29-31(35-23-36-32(29)42-30)34-19-18-24-10-14-27(15-11-24)38-33(40)37-26-8-6-5-7-9-26/h5-17,22-23H,3-4,18-21H2,1-2H3,(H,34,35,36)(H2,37,38,40)
InChIKeyVTPQFEHGMAIXDV-UHFFFAOYSA-N
MW564.69 g/mol
LogP6.91
Rot. Bonds13

About 1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea

1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea (PubChem CID 71745667) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea
PubChem CID71745667
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Name1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea
SMILESCCN(CC)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
InChIInChI=1S/C33H36N6O3/c1-3-39(4-2)20-21-41-28-16-12-25(13-17-28)30-22-29-31(35-23-36-32(29)42-30)34-19-18-24-10-14-27(15-11-24)38-33(40)37-26-8-6-5-7-9-26/h5-17,22-23H,3-4,18-21H2,1-2H3,(H,34,35,36)(H2,37,38,40)
InChIKeyVTPQFEHGMAIXDV-UHFFFAOYSA-N
XLogP6.91
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea (CID 71745667) is 1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea is CCN(CC)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1.
What is the InChIKey of 1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
The InChIKey is VTPQFEHGMAIXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-3-39(4-2)20-21-41-28-16-12-25(13-17-28)30-22-29-31(35-23-36-32(29)42-30)34-19-18-24-10-14-27(15-11-24)38-33(40)37-26-8-6-5-7-9-26/h5-17,22-23H,3-4,18-21H2,1-2H3,(H,34,35,36)(H2,37,38,40).
What are the key properties of 1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 564.69 g/mol, XLogP of 6.91, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[6-[4-[2-(diethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 71745667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).