1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea

C26H19ClF3N9O2 — CID 78321320

IUPAC1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESCc1cn(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)nn1
InChIInChI=1S/C26H19ClF3N9O2/c1-14-13-39(38-37-14)22-7-4-16(26(28,29)30)8-21(22)36-24(40)35-18-11-33-25(34-12-18)41-19-5-2-15(3-6-19)20-9-17(27)10-32-23(20)31/h2-13H,1H3,(H2,31,32)(H2,35,36,40)
InChIKeyLJZXQCAFSGXUDA-UHFFFAOYSA-N
MW581.95 g/mol
LogP6.12
Rot. Bonds6

About 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 78321320) has the molecular formula C26H19ClF3N9O2 and a molecular weight of 581.95 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea
PubChem CID78321320
Molecular FormulaC26H19ClF3N9O2
Molecular Weight581.95 g/mol
Exact Mass581.13
IUPAC Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESCc1cn(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)nn1
InChIInChI=1S/C26H19ClF3N9O2/c1-14-13-39(38-37-14)22-7-4-16(26(28,29)30)8-21(22)36-24(40)35-18-11-33-25(34-12-18)41-19-5-2-15(3-6-19)20-9-17(27)10-32-23(20)31/h2-13H,1H3,(H2,31,32)(H2,35,36,40)
InChIKeyLJZXQCAFSGXUDA-UHFFFAOYSA-N
XLogP6.12
TPSA145.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.95
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 78321320) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea is Cc1cn(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)nn1.
What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is LJZXQCAFSGXUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N9O2/c1-14-13-39(38-37-14)22-7-4-16(26(28,29)30)8-21(22)36-24(40)35-18-11-33-25(34-12-18)41-19-5-2-15(3-6-19)20-9-17(27)10-32-23(20)31/h2-13H,1H3,(H2,31,32)(H2,35,36,40).
What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 581.95 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(4-methyltriazol-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78321320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).