1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol

C25H28F3N5O3 — CID 118881346

IUPAC1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(C(F)(F)F)nc3)n2)c1
InChIInChI=1S/C25H28F3N5O3/c1-29-14-19(34)15-36-20-4-2-3-16(11-20)24-32-21(17-5-6-22(30-13-17)25(26,27)28)12-23(33-24)31-18-7-9-35-10-8-18/h2-6,11-13,18-19,29,34H,7-10,14-15H2,1H3,(H,31,32,33)
InChIKeyAXAOZLNPJIAZNK-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.77
Rot. Bonds9

About 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 118881346) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID118881346
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(C(F)(F)F)nc3)n2)c1
InChIInChI=1S/C25H28F3N5O3/c1-29-14-19(34)15-36-20-4-2-3-16(11-20)24-32-21(17-5-6-22(30-13-17)25(26,27)28)12-23(33-24)31-18-7-9-35-10-8-18/h2-6,11-13,18-19,29,34H,7-10,14-15H2,1H3,(H,31,32,33)
InChIKeyAXAOZLNPJIAZNK-UHFFFAOYSA-N
XLogP3.77
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 118881346) is 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3ccc(C(F)(F)F)nc3)n2)c1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is AXAOZLNPJIAZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-29-14-19(34)15-36-20-4-2-3-16(11-20)24-32-21(17-5-6-22(30-13-17)25(26,27)28)12-23(33-24)31-18-7-9-35-10-8-18/h2-6,11-13,18-19,29,34H,7-10,14-15H2,1H3,(H,31,32,33).
What are the key properties of 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 503.53 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118881346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).