[1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine

C37H39F6N11 — CID 87596667

IUPAC[1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine
SMILESNCC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3[nH]ccc23)CC1.NCC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C19H20F3N5.C18H19F3N6/c20-19(21,22)14-3-1-2-13(10-14)18(11-23)5-8-27(9-6-18)17-15-4-7-24-16(15)25-12-26-17;19-18(20,21)13-3-1-2-12(8-13)17(9-22)4-6-27(7-5-17)16-14-15(24-10-23-14)25-11-26-16/h1-4,7,10,12H,5-6,8-9,11,23H2,(H,24,25,26);1-3,8,10-11H,4-7,9,22H2,(H,23,24,25,26)
InChIKeyKFQYDBRWMWSOIY-UHFFFAOYSA-N
MW751.78 g/mol
LogP6.34
Rot. Bonds6

About [1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine

[1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine (PubChem CID 87596667) has the molecular formula C37H39F6N11 and a molecular weight of 751.78 g/mol. Its IUPAC name is [1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine
PubChem CID87596667
Molecular FormulaC37H39F6N11
Molecular Weight751.78 g/mol
Exact Mass751.33
IUPAC Name[1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine
SMILESNCC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3[nH]ccc23)CC1.NCC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C19H20F3N5.C18H19F3N6/c20-19(21,22)14-3-1-2-13(10-14)18(11-23)5-8-27(9-6-18)17-15-4-7-24-16(15)25-12-26-17;19-18(20,21)13-3-1-2-12(8-13)17(9-22)4-6-27(7-5-17)16-14-15(24-10-23-14)25-11-26-16/h1-4,7,10,12H,5-6,8-9,11,23H2,(H,24,25,26);1-3,8,10-11H,4-7,9,22H2,(H,23,24,25,26)
InChIKeyKFQYDBRWMWSOIY-UHFFFAOYSA-N
XLogP6.34
TPSA154.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.78
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?
The IUPAC name of [1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine (CID 87596667) is [1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine is NCC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3[nH]ccc23)CC1.NCC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of [1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?
The InChIKey is KFQYDBRWMWSOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5.C18H19F3N6/c20-19(21,22)14-3-1-2-13(10-14)18(11-23)5-8-27(9-6-18)17-15-4-7-24-16(15)25-12-26-17;19-18(20,21)13-3-1-2-12(8-13)17(9-22)4-6-27(7-5-17)16-14-15(24-10-23-14)25-11-26-16/h1-4,7,10,12H,5-6,8-9,11,23H2,(H,24,25,26);1-3,8,10-11H,4-7,9,22H2,(H,23,24,25,26).
What are the key properties of [1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?
[1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine has a molecular weight of 751.78 g/mol, XLogP of 6.34, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 87596667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).