1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H32F3N5O4 — CID 85472932

IUPAC1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C26H32F3N5O4/c1-30-16-20(35)17-38-21-6-4-5-18(13-21)25-32-22(19-7-8-23(31-15-19)26(27,28)29)14-24(33-25)34(9-11-36-2)10-12-37-3/h4-8,13-15,20,30,35H,9-12,16-17H2,1-3H3
InChIKeyFALCGMZTPGBUEF-UHFFFAOYSA-N
MW535.57 g/mol
LogP3.28
Rot. Bonds14

About 1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472932) has the molecular formula C26H32F3N5O4 and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85472932
Molecular FormulaC26H32F3N5O4
Molecular Weight535.57 g/mol
Exact Mass535.24
IUPAC Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C26H32F3N5O4/c1-30-16-20(35)17-38-21-6-4-5-18(13-21)25-32-22(19-7-8-23(31-15-19)26(27,28)29)14-24(33-25)34(9-11-36-2)10-12-37-3/h4-8,13-15,20,30,35H,9-12,16-17H2,1-3H3
InChIKeyFALCGMZTPGBUEF-UHFFFAOYSA-N
XLogP3.28
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85472932) is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3ccc(C(F)(F)F)nc3)cc(N(CCOC)CCOC)n2)c1.
What is the InChIKey of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is FALCGMZTPGBUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O4/c1-30-16-20(35)17-38-21-6-4-5-18(13-21)25-32-22(19-7-8-23(31-15-19)26(27,28)29)14-24(33-25)34(9-11-36-2)10-12-37-3/h4-8,13-15,20,30,35H,9-12,16-17H2,1-3H3.
What are the key properties of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 535.57 g/mol, XLogP of 3.28, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).