1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

C31H26Cl2FN7O3 — CID 155525390

IUPAC1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C31H26Cl2FN7O3/c1-43-28-14-23(39-31(42)37-16-20-5-3-11-35-15-20)7-9-26(28)40-30-36-17-25(33)29(41-30)38-22-8-10-27(24(32)13-22)44-18-19-4-2-6-21(34)12-19/h2-15,17H,16,18H2,1H3,(H2,37,39,42)(H2,36,38,40,41)
InChIKeySXWUDDGYPIUVCJ-UHFFFAOYSA-N
MW634.50 g/mol
LogP7.71
Rot. Bonds11

About 1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155525390) has the molecular formula C31H26Cl2FN7O3 and a molecular weight of 634.50 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID155525390
Molecular FormulaC31H26Cl2FN7O3
Molecular Weight634.50 g/mol
Exact Mass633.15
IUPAC Name1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
InChIInChI=1S/C31H26Cl2FN7O3/c1-43-28-14-23(39-31(42)37-16-20-5-3-11-35-15-20)7-9-26(28)40-30-36-17-25(33)29(41-30)38-22-8-10-27(24(32)13-22)44-18-19-4-2-6-21(34)12-19/h2-15,17H,16,18H2,1H3,(H2,37,39,42)(H2,36,38,40,41)
InChIKeySXWUDDGYPIUVCJ-UHFFFAOYSA-N
XLogP7.71
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.50
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155525390) is 1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is SXWUDDGYPIUVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2FN7O3/c1-43-28-14-23(39-31(42)37-16-20-5-3-11-35-15-20)7-9-26(28)40-30-36-17-25(33)29(41-30)38-22-8-10-27(24(32)13-22)44-18-19-4-2-6-21(34)12-19/h2-15,17H,16,18H2,1H3,(H2,37,39,42)(H2,36,38,40,41).
What are the key properties of 1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 634.50 g/mol, XLogP of 7.71, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155525390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).