(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide

C20H22F3N7 — CID 91551689

IUPAC(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(N)=N/c4cccc(C(F)(F)F)c4)[C@@H](C)C3)c12
InChIInChI=1S/C20H22F3N7/c1-12-9-25-17-16(12)18(27-11-26-17)29-6-7-30(13(2)10-29)19(24)28-15-5-3-4-14(8-15)20(21,22)23/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H2,24,28)(H,25,26,27)/t13-/m0/s1
InChIKeyFUAPRDPNFTUVLL-ZDUSSCGKSA-N
MW417.44 g/mol
LogP3.44
Rot. Bonds2

About (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide

(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (PubChem CID 91551689) has the molecular formula C20H22F3N7 and a molecular weight of 417.44 g/mol. Its IUPAC name is (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
PubChem CID91551689
Molecular FormulaC20H22F3N7
Molecular Weight417.44 g/mol
Exact Mass417.19
IUPAC Name(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(N)=N/c4cccc(C(F)(F)F)c4)[C@@H](C)C3)c12
InChIInChI=1S/C20H22F3N7/c1-12-9-25-17-16(12)18(27-11-26-17)29-6-7-30(13(2)10-29)19(24)28-15-5-3-4-14(8-15)20(21,22)23/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H2,24,28)(H,25,26,27)/t13-/m0/s1
InChIKeyFUAPRDPNFTUVLL-ZDUSSCGKSA-N
XLogP3.44
TPSA86.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The IUPAC name of (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide (CID 91551689) is (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide.
What is the SMILES notation for (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The canonical SMILES for (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is Cc1c[nH]c2ncnc(N3CCN(/C(N)=N/c4cccc(C(F)(F)F)c4)[C@@H](C)C3)c12.
What is the InChIKey of (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
The InChIKey is FUAPRDPNFTUVLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F3N7/c1-12-9-25-17-16(12)18(27-11-26-17)29-6-7-30(13(2)10-29)19(24)28-15-5-3-4-14(8-15)20(21,22)23/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H2,24,28)(H,25,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide?
(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide has a molecular weight of 417.44 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 91551689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).