4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol

C26H27F3N4O — CID 69125747

IUPAC4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCN(c1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2CC(O)C3)ncn1)C1CCCC1
InChIInChI=1S/C26H27F3N4O/c1-33(18-6-2-3-7-18)24-12-17(26(27,28)29)9-10-20(24)23-14-25(31-15-30-23)32-22-8-4-5-16-11-19(34)13-21(16)22/h4-5,8-10,12,14-15,18-19,34H,2-3,6-7,11,13H2,1H3,(H,30,31,32)
InChIKeyONORSPMYGOAKKP-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.74
Rot. Bonds5

About 4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol

4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 69125747) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is 4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID69125747
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC Name4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCN(c1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2CC(O)C3)ncn1)C1CCCC1
InChIInChI=1S/C26H27F3N4O/c1-33(18-6-2-3-7-18)24-12-17(26(27,28)29)9-10-20(24)23-14-25(31-15-30-23)32-22-8-4-5-16-11-19(34)13-21(16)22/h4-5,8-10,12,14-15,18-19,34H,2-3,6-7,11,13H2,1H3,(H,30,31,32)
InChIKeyONORSPMYGOAKKP-UHFFFAOYSA-N
XLogP5.74
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of 4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol (CID 69125747) is 4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for 4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for 4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol is CN(c1cc(C(F)(F)F)ccc1-c1cc(Nc2cccc3c2CC(O)C3)ncn1)C1CCCC1.
What is the InChIKey of 4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is ONORSPMYGOAKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O/c1-33(18-6-2-3-7-18)24-12-17(26(27,28)29)9-10-20(24)23-14-25(31-15-30-23)32-22-8-4-5-16-11-19(34)13-21(16)22/h4-5,8-10,12,14-15,18-19,34H,2-3,6-7,11,13H2,1H3,(H,30,31,32).
What are the key properties of 4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?
4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 468.52 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 69125747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).