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

C37H39F6N11O — CID 87595830

IUPAC[1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine
SMILESNCC1(c2ccc(C(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1.NCC1(c2ccc(OC(F)(F)F)cc2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C19H20F3N5.C18H19F3N6O/c20-19(21,22)14-3-1-13(2-4-14)18(11-23)6-9-27(10-7-18)17-15-5-8-24-16(15)25-12-26-17;19-18(20,21)28-13-3-1-12(2-4-13)17(9-22)5-7-27(8-6-17)16-14-15(24-10-23-14)25-11-26-16/h1-5,8,12H,6-7,9-11,23H2,(H,24,25,26);1-4,10-11H,5-9,22H2,(H,23,24,25,26)
InChIKeyKZZVYQBLEQBYDF-UHFFFAOYSA-N
MW767.78 g/mol
LogP6.22
Rot. Bonds7

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

[1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine (PubChem CID 87595830) has the molecular formula C37H39F6N11O and a molecular weight of 767.78 g/mol. Its IUPAC name is [1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine
PubChem CID87595830
Molecular FormulaC37H39F6N11O
Molecular Weight767.78 g/mol
Exact Mass767.32
IUPAC Name[1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine
SMILESNCC1(c2ccc(C(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1.NCC1(c2ccc(OC(F)(F)F)cc2)CCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C19H20F3N5.C18H19F3N6O/c20-19(21,22)14-3-1-13(2-4-14)18(11-23)6-9-27(10-7-18)17-15-5-8-24-16(15)25-12-26-17;19-18(20,21)28-13-3-1-12(2-4-13)17(9-22)5-7-27(8-6-17)16-14-15(24-10-23-14)25-11-26-16/h1-5,8,12H,6-7,9-11,23H2,(H,24,25,26);1-4,10-11H,5-9,22H2,(H,23,24,25,26)
InChIKeyKZZVYQBLEQBYDF-UHFFFAOYSA-N
XLogP6.22
TPSA163.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.78
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(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-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?
The IUPAC name of [1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine (CID 87595830) is [1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine is NCC1(c2ccc(C(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1.NCC1(c2ccc(OC(F)(F)F)cc2)CCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of [1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?
The InChIKey is KZZVYQBLEQBYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5.C18H19F3N6O/c20-19(21,22)14-3-1-13(2-4-14)18(11-23)6-9-27(10-7-18)17-15-5-8-24-16(15)25-12-26-17;19-18(20,21)28-13-3-1-12(2-4-13)17(9-22)5-7-27(8-6-17)16-14-15(24-10-23-14)25-11-26-16/h1-5,8,12H,6-7,9-11,23H2,(H,24,25,26);1-4,10-11H,5-9,22H2,(H,23,24,25,26).
What are the key properties of [1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine?
[1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine has a molecular weight of 767.78 g/mol, XLogP of 6.22, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7H-purin-6-yl)-4-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methanamine;[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 87595830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).