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

C25H21ClF3N7O3 — CID 155566801

IUPAC1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C25H21ClF3N7O3/c1-38-21-11-17(34-24(37)32-13-15-4-3-9-30-12-15)7-8-20(21)35-23-31-14-19(26)22(36-23)33-16-5-2-6-18(10-16)39-25(27,28)29/h2-12,14H,13H2,1H3,(H2,32,34,37)(H2,31,33,35,36)
InChIKeyUXNWXMFXAMIYKR-UHFFFAOYSA-N
MW559.94 g/mol
LogP6.24
Rot. Bonds9

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

1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155566801) has the molecular formula C25H21ClF3N7O3 and a molecular weight of 559.94 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID155566801
Molecular FormulaC25H21ClF3N7O3
Molecular Weight559.94 g/mol
Exact Mass559.13
IUPAC Name1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C25H21ClF3N7O3/c1-38-21-11-17(34-24(37)32-13-15-4-3-9-30-12-15)7-8-20(21)35-23-31-14-19(26)22(36-23)33-16-5-2-6-18(10-16)39-25(27,28)29/h2-12,14H,13H2,1H3,(H2,32,34,37)(H2,31,33,35,36)
InChIKeyUXNWXMFXAMIYKR-UHFFFAOYSA-N
XLogP6.24
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.94
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea (CID 155566801) is 1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)NCc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is UXNWXMFXAMIYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N7O3/c1-38-21-11-17(34-24(37)32-13-15-4-3-9-30-12-15)7-8-20(21)35-23-31-14-19(26)22(36-23)33-16-5-2-6-18(10-16)39-25(27,28)29/h2-12,14H,13H2,1H3,(H2,32,34,37)(H2,31,33,35,36).
What are the key properties of 1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[5-chloro-4-[3-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 559.94 g/mol, XLogP of 6.24, 9 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-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155566801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).