4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide

C17H22F2N8O2S — CID 167202159

IUPAC4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide
SMILESC=N/C(=C\n1c(-c2nccc(N3CCCN(S(N)(=O)=O)CC3)n2)cnc1C)C(F)F
InChIInChI=1S/C17H22F2N8O2S/c1-12-23-10-14(27(12)11-13(21-2)16(18)19)17-22-5-4-15(24-17)25-6-3-7-26(9-8-25)30(20,28)29/h4-5,10-11,16H,2-3,6-9H2,1H3,(H2,20,28,29)/b13-11-
InChIKeyYNRPVADQVREDRT-QBFSEMIESA-N
MW440.48 g/mol
LogP1.13
Rot. Bonds6

About 4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide

4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide (PubChem CID 167202159) has the molecular formula C17H22F2N8O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide
PubChem CID167202159
Molecular FormulaC17H22F2N8O2S
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide
SMILESC=N/C(=C\n1c(-c2nccc(N3CCCN(S(N)(=O)=O)CC3)n2)cnc1C)C(F)F
InChIInChI=1S/C17H22F2N8O2S/c1-12-23-10-14(27(12)11-13(21-2)16(18)19)17-22-5-4-15(24-17)25-6-3-7-26(9-8-25)30(20,28)29/h4-5,10-11,16H,2-3,6-9H2,1H3,(H2,20,28,29)/b13-11-
InChIKeyYNRPVADQVREDRT-QBFSEMIESA-N
XLogP1.13
TPSA122.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide?
The IUPAC name of 4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide (CID 167202159) is 4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide?
The canonical SMILES for 4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide is C=N/C(=C\n1c(-c2nccc(N3CCCN(S(N)(=O)=O)CC3)n2)cnc1C)C(F)F.
What is the InChIKey of 4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide?
The InChIKey is YNRPVADQVREDRT-QBFSEMIESA-N. The full InChI is InChI=1S/C17H22F2N8O2S/c1-12-23-10-14(27(12)11-13(21-2)16(18)19)17-22-5-4-15(24-17)25-6-3-7-26(9-8-25)30(20,28)29/h4-5,10-11,16H,2-3,6-9H2,1H3,(H2,20,28,29)/b13-11-.
What are the key properties of 4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide?
4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide has a molecular weight of 440.48 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(Z)-3,3-difluoro-2-(methylideneamino)prop-1-enyl]-2-methylimidazol-4-yl]pyrimidin-4-yl]-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 167202159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).