(Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine

C19H23F2N7O — CID 153330636

IUPAC(Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCOC4(CCCNC4)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C19H23F2N7O/c20-18(21)13(22)2-3-16-24-9-15(27-16)14-8-17(26-12-25-14)28-6-7-29-19(11-28)4-1-5-23-10-19/h2-3,8-9,12,18,22-23H,1,4-7,10-11H2,(H,24,27)/b3-2-,22-13-
InChIKeyAQPOHNSYZSOFRW-RQQDWCQRSA-N
MW403.44 g/mol
LogP2.12
Rot. Bonds5

About (Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine

(Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine (PubChem CID 153330636) has the molecular formula C19H23F2N7O and a molecular weight of 403.44 g/mol. Its IUPAC name is (Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine.

Molecular Properties

Compound Name(Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
PubChem CID153330636
Molecular FormulaC19H23F2N7O
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name(Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCOC4(CCCNC4)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C19H23F2N7O/c20-18(21)13(22)2-3-16-24-9-15(27-16)14-8-17(26-12-25-14)28-6-7-29-19(11-28)4-1-5-23-10-19/h2-3,8-9,12,18,22-23H,1,4-7,10-11H2,(H,24,27)/b3-2-,22-13-
InChIKeyAQPOHNSYZSOFRW-RQQDWCQRSA-N
XLogP2.12
TPSA102.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 139358999
[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol
CID 153331146
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]thiohydroxylamine
CID 153331238
(Z)-4-[5-[6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine
CID 153330710
cyclopropanethiol;1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperidin-3-amine
CID 153330759
2-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-2-yl]ethanol
CID 139358321
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine
CID 139358377
(Z)-1,1-difluoro-4-[5-[6-[3-(1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 153331073
N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide
CID 139358130
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine
CID 153330858
4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazine-2-carboxamide
CID 139357422
1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine
CID 153331168

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
The IUPAC name of (Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine (CID 153330636) is (Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine.
What is the SMILES notation for (Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
The canonical SMILES for (Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine is [H]/N=C(/C=C\c1ncc(-c2cc(N3CCOC4(CCCNC4)C3)ncn2)[nH]1)C(F)F.
What is the InChIKey of (Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
The InChIKey is AQPOHNSYZSOFRW-RQQDWCQRSA-N. The full InChI is InChI=1S/C19H23F2N7O/c20-18(21)13(22)2-3-16-24-9-15(27-16)14-8-17(26-12-25-14)28-6-7-29-19(11-28)4-1-5-23-10-19/h2-3,8-9,12,18,22-23H,1,4-7,10-11H2,(H,24,27)/b3-2-,22-13-.
What are the key properties of (Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine?
(Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine has a molecular weight of 403.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1-difluoro-4-[5-[6-(1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine is sourced from PubChem (CID 153330636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).