1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C27H32F3N7O2 — CID 11295713

IUPAC1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C(C)C)CC4)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C27H32F3N7O2/c1-18(2)37-12-10-36(11-13-37)16-19-4-5-21(14-23(19)27(28,29)30)35-26(38)34-20-6-8-22(9-7-20)39-25-15-24(31-3)32-17-33-25/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H,31,32,33)(H2,34,35,38)
InChIKeyRZBQCKZVUPGAJE-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.50
Rot. Bonds8

About 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 11295713) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID11295713
Molecular FormulaC27H32F3N7O2
Molecular Weight543.59 g/mol
Exact Mass543.26
IUPAC Name1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C(C)C)CC4)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C27H32F3N7O2/c1-18(2)37-12-10-36(11-13-37)16-19-4-5-21(14-23(19)27(28,29)30)35-26(38)34-20-6-8-22(9-7-20)39-25-15-24(31-3)32-17-33-25/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H,31,32,33)(H2,34,35,38)
InChIKeyRZBQCKZVUPGAJE-UHFFFAOYSA-N
XLogP5.50
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 11295713) is 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CNc1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C(C)C)CC4)c(C(F)(F)F)c3)cc2)ncn1.
What is the InChIKey of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is RZBQCKZVUPGAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-18(2)37-12-10-36(11-13-37)16-19-4-5-21(14-23(19)27(28,29)30)35-26(38)34-20-6-8-22(9-7-20)39-25-15-24(31-3)32-17-33-25/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H,31,32,33)(H2,34,35,38).
What are the key properties of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 543.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11295713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).