1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea

C40H46FN7O5 — CID 59116947

IUPAC1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea
SMILESCC(c1nc2ccccc2c(=O)n1N1CCN(C(=O)[C@@H]2CCCN2)CC1)N(C(=O)Nc1ccc(F)cc1)c1ccc(OCC2CC2)cc1OCC1CC1
InChIInChI=1S/C40H46FN7O5/c1-26(37-44-33-6-3-2-5-32(33)38(49)48(37)46-21-19-45(20-22-46)39(50)34-7-4-18-42-34)47(40(51)43-30-14-12-29(41)13-15-30)35-17-16-31(52-24-27-8-9-27)23-36(35)53-25-28-10-11-28/h2-3,5-6,12-17,23,26-28,34,42H,4,7-11,18-22,24-25H2,1H3,(H,43,51)/t26?,34-/m0/s1
InChIKeyZJJZJVLADRBSJF-BFZOCEIISA-N
MW723.85 g/mol
LogP5.45
Rot. Bonds12

About 1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea

1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea (PubChem CID 59116947) has the molecular formula C40H46FN7O5 and a molecular weight of 723.85 g/mol. Its IUPAC name is 1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea
PubChem CID59116947
Molecular FormulaC40H46FN7O5
Molecular Weight723.85 g/mol
Exact Mass723.35
IUPAC Name1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea
SMILESCC(c1nc2ccccc2c(=O)n1N1CCN(C(=O)[C@@H]2CCCN2)CC1)N(C(=O)Nc1ccc(F)cc1)c1ccc(OCC2CC2)cc1OCC1CC1
InChIInChI=1S/C40H46FN7O5/c1-26(37-44-33-6-3-2-5-32(33)38(49)48(37)46-21-19-45(20-22-46)39(50)34-7-4-18-42-34)47(40(51)43-30-14-12-29(41)13-15-30)35-17-16-31(52-24-27-8-9-27)23-36(35)53-25-28-10-11-28/h2-3,5-6,12-17,23,26-28,34,42H,4,7-11,18-22,24-25H2,1H3,(H,43,51)/t26?,34-/m0/s1
InChIKeyZJJZJVLADRBSJF-BFZOCEIISA-N
XLogP5.45
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.85
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea?
The IUPAC name of 1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea (CID 59116947) is 1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea.
What is the SMILES notation for 1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea?
The canonical SMILES for 1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea is CC(c1nc2ccccc2c(=O)n1N1CCN(C(=O)[C@@H]2CCCN2)CC1)N(C(=O)Nc1ccc(F)cc1)c1ccc(OCC2CC2)cc1OCC1CC1.
What is the InChIKey of 1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea?
The InChIKey is ZJJZJVLADRBSJF-BFZOCEIISA-N. The full InChI is InChI=1S/C40H46FN7O5/c1-26(37-44-33-6-3-2-5-32(33)38(49)48(37)46-21-19-45(20-22-46)39(50)34-7-4-18-42-34)47(40(51)43-30-14-12-29(41)13-15-30)35-17-16-31(52-24-27-8-9-27)23-36(35)53-25-28-10-11-28/h2-3,5-6,12-17,23,26-28,34,42H,4,7-11,18-22,24-25H2,1H3,(H,43,51)/t26?,34-/m0/s1.
What are the key properties of 1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea?
1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea has a molecular weight of 723.85 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(cyclopropylmethoxy)phenyl]-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-[(2S)-pyrrolidine-2-carbonyl]piperazin-1-yl]quinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 59116947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).