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

C37H44N6O3 — CID 71745668

IUPAC1-[4-[2-[[6-[4-[2-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea
SMILESCCCCN(CCCC)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
InChIInChI=1S/C37H44N6O3/c1-3-5-22-43(23-6-4-2)24-25-45-32-18-14-29(15-19-32)34-26-33-35(39-27-40-36(33)46-34)38-21-20-28-12-16-31(17-13-28)42-37(44)41-30-10-8-7-9-11-30/h7-19,26-27H,3-6,20-25H2,1-2H3,(H,38,39,40)(H2,41,42,44)
InChIKeyQTUXGVCSDKAGGZ-UHFFFAOYSA-N
MW620.80 g/mol
LogP8.47
Rot. Bonds17

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

1-[4-[2-[[6-[4-[2-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea (PubChem CID 71745668) has the molecular formula C37H44N6O3 and a molecular weight of 620.80 g/mol. Its IUPAC name is 1-[4-[2-[[6-[4-[2-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[[6-[4-[2-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea
PubChem CID71745668
Molecular FormulaC37H44N6O3
Molecular Weight620.80 g/mol
Exact Mass620.35
IUPAC Name1-[4-[2-[[6-[4-[2-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea
SMILESCCCCN(CCCC)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
InChIInChI=1S/C37H44N6O3/c1-3-5-22-43(23-6-4-2)24-25-45-32-18-14-29(15-19-32)34-26-33-35(39-27-40-36(33)46-34)38-21-20-28-12-16-31(17-13-28)42-37(44)41-30-10-8-7-9-11-30/h7-19,26-27H,3-6,20-25H2,1-2H3,(H,38,39,40)(H2,41,42,44)
InChIKeyQTUXGVCSDKAGGZ-UHFFFAOYSA-N
XLogP8.47
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 58.47
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-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[[6-[4-[2-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea (CID 71745668) is 1-[4-[2-[[6-[4-[2-(dibutylamino)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-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[[6-[4-[2-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea is CCCCN(CCCC)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1.
What is the InChIKey of 1-[4-[2-[[6-[4-[2-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
The InChIKey is QTUXGVCSDKAGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O3/c1-3-5-22-43(23-6-4-2)24-25-45-32-18-14-29(15-19-32)34-26-33-35(39-27-40-36(33)46-34)38-21-20-28-12-16-31(17-13-28)42-37(44)41-30-10-8-7-9-11-30/h7-19,26-27H,3-6,20-25H2,1-2H3,(H,38,39,40)(H2,41,42,44).
What are the key properties of 1-[4-[2-[[6-[4-[2-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[[6-[4-[2-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 620.80 g/mol, XLogP of 8.47, 17 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-(dibutylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 71745668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).