(4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine

C21H22F6N6 — CID 144531875

IUPAC(4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine
SMILESN/C(=C1/c2cc[nH]c2N=CN1N)C1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F6N6/c22-20(23,24)14-7-12(8-15(9-14)21(25,26)27)10-32-5-2-13(3-6-32)17(28)18-16-1-4-30-19(16)31-11-33(18)29/h1,4,7-9,11,13,30H,2-3,5-6,10,28-29H2/b18-17-
InChIKeyVPLRUUKQACMARD-ZCXUNETKSA-N
MW472.44 g/mol
LogP4.44
Rot. Bonds3

About (4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine

(4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine (PubChem CID 144531875) has the molecular formula C21H22F6N6 and a molecular weight of 472.44 g/mol. Its IUPAC name is (4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine.

Molecular Properties

Compound Name(4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine
PubChem CID144531875
Molecular FormulaC21H22F6N6
Molecular Weight472.44 g/mol
Exact Mass472.18
IUPAC Name(4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine
SMILESN/C(=C1/c2cc[nH]c2N=CN1N)C1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F6N6/c22-20(23,24)14-7-12(8-15(9-14)21(25,26)27)10-32-5-2-13(3-6-32)17(28)18-16-1-4-30-19(16)31-11-33(18)29/h1,4,7-9,11,13,30H,2-3,5-6,10,28-29H2/b18-17-
InChIKeyVPLRUUKQACMARD-ZCXUNETKSA-N
XLogP4.44
TPSA86.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

(Z)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanamine
CID 144531911
(4Z)-4-[(1-benzylpiperidin-3-yl)-(methylideneamino)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine
CID 71263983
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
(Z)-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]-(3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)methanamine
CID 144531550
N'-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboximidamide
CID 77038991
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine
CID 172647999
1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;hydrochloride
CID 120834544
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980229
piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride
CID 157354318

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine?
The IUPAC name of (4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine (CID 144531875) is (4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine.
What is the SMILES notation for (4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine?
The canonical SMILES for (4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine is N/C(=C1/c2cc[nH]c2N=CN1N)C1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of (4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine?
The InChIKey is VPLRUUKQACMARD-ZCXUNETKSA-N. The full InChI is InChI=1S/C21H22F6N6/c22-20(23,24)14-7-12(8-15(9-14)21(25,26)27)10-32-5-2-13(3-6-32)17(28)18-16-1-4-30-19(16)31-11-33(18)29/h1,4,7-9,11,13,30H,2-3,5-6,10,28-29H2/b18-17-.
What are the key properties of (4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine?
(4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine has a molecular weight of 472.44 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[amino-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-3-amine is sourced from PubChem (CID 144531875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).