8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

C27H30F3N5O — CID 11951732

IUPAC8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESOC1CCc2cccc(Nc3cc(-c4ccc(C(F)(F)F)nc4NCC4CCCCC4)ncn3)c2C1
InChIInChI=1S/C27H30F3N5O/c28-27(29,30)24-12-11-20(26(35-24)31-15-17-5-2-1-3-6-17)23-14-25(33-16-32-23)34-22-8-4-7-18-9-10-19(36)13-21(18)22/h4,7-8,11-12,14,16-17,19,36H,1-3,5-6,9-10,13,15H2,(H,31,35)(H,32,33,34)
InChIKeyJPIOAAPHCJXBGF-UHFFFAOYSA-N
MW497.57 g/mol
LogP6.14
Rot. Bonds6

About 8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 11951732) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID11951732
Molecular FormulaC27H30F3N5O
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESOC1CCc2cccc(Nc3cc(-c4ccc(C(F)(F)F)nc4NCC4CCCCC4)ncn3)c2C1
InChIInChI=1S/C27H30F3N5O/c28-27(29,30)24-12-11-20(26(35-24)31-15-17-5-2-1-3-6-17)23-14-25(33-16-32-23)34-22-8-4-7-18-9-10-19(36)13-21(18)22/h4,7-8,11-12,14,16-17,19,36H,1-3,5-6,9-10,13,15H2,(H,31,35)(H,32,33,34)
InChIKeyJPIOAAPHCJXBGF-UHFFFAOYSA-N
XLogP6.14
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of 8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 11951732) is 8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for 8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is OC1CCc2cccc(Nc3cc(-c4ccc(C(F)(F)F)nc4NCC4CCCCC4)ncn3)c2C1.
What is the InChIKey of 8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is JPIOAAPHCJXBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O/c28-27(29,30)24-12-11-20(26(35-24)31-15-17-5-2-1-3-6-17)23-14-25(33-16-32-23)34-22-8-4-7-18-9-10-19(36)13-21(18)22/h4,7-8,11-12,14,16-17,19,36H,1-3,5-6,9-10,13,15H2,(H,31,35)(H,32,33,34).
What are the key properties of 8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 497.57 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 11951732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).