4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide

C17H20F2N8O — CID 139357422

IUPAC4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCNC(C(N)=O)C3C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C17H20F2N8O/c1-9-15(17(21)28)22-4-5-27(9)14-6-11(24-8-25-14)12-7-23-13(26-12)3-2-10(20)16(18)19/h2-3,6-9,15-16,20,22H,4-5H2,1H3,(H2,21,28)(H,23,26)/b3-2-,20-10-
InChIKeyKJFOYBYQYZGAQH-HGVPEEOUSA-N
MW390.40 g/mol
LogP0.82
Rot. Bonds6

About 4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide

4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide (PubChem CID 139357422) has the molecular formula C17H20F2N8O and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide
PubChem CID139357422
Molecular FormulaC17H20F2N8O
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCNC(C(N)=O)C3C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C17H20F2N8O/c1-9-15(17(21)28)22-4-5-27(9)14-6-11(24-8-25-14)12-7-23-13(26-12)3-2-10(20)16(18)19/h2-3,6-9,15-16,20,22H,4-5H2,1H3,(H2,21,28)(H,23,26)/b3-2-,20-10-
InChIKeyKJFOYBYQYZGAQH-HGVPEEOUSA-N
XLogP0.82
TPSA136.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide?
The IUPAC name of 4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide (CID 139357422) is 4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide.
What is the SMILES notation for 4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide?
The canonical SMILES for 4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide is [H]/N=C(/C=C\c1ncc(-c2cc(N3CCNC(C(N)=O)C3C)ncn2)[nH]1)C(F)F.
What is the InChIKey of 4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide?
The InChIKey is KJFOYBYQYZGAQH-HGVPEEOUSA-N. The full InChI is InChI=1S/C17H20F2N8O/c1-9-15(17(21)28)22-4-5-27(9)14-6-11(24-8-25-14)12-7-23-13(26-12)3-2-10(20)16(18)19/h2-3,6-9,15-16,20,22H,4-5H2,1H3,(H2,21,28)(H,23,26)/b3-2-,20-10-.
What are the key properties of 4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide?
4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide is sourced from PubChem (CID 139357422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).