[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol

C18H25F2N7S — CID 153331146

IUPAC[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol
SMILESCS.[H]/N=C(/C=C\c1ncc(-c2cc(N3CCC(C)(CN)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C17H21F2N7.CH4S/c1-17(8-20)4-5-26(9-17)15-6-12(23-10-24-15)13-7-22-14(25-13)3-2-11(21)16(18)19;1-2/h2-3,6-7,10,16,21H,4-5,8-9,20H2,1H3,(H,22,25);2H,1H3/b3-2-,21-11-;
InChIKeyVQBSXZVMZVGHBG-LQKCNIOLSA-N
MW409.51 g/mol
LogP2.89
Rot. Bonds6

About [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol

[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol (PubChem CID 153331146) has the molecular formula C18H25F2N7S and a molecular weight of 409.51 g/mol. Its IUPAC name is [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol.

Molecular Properties

Compound Name[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol
PubChem CID153331146
Molecular FormulaC18H25F2N7S
Molecular Weight409.51 g/mol
Exact Mass409.19
IUPAC Name[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol
SMILESCS.[H]/N=C(/C=C\c1ncc(-c2cc(N3CCC(C)(CN)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C17H21F2N7.CH4S/c1-17(8-20)4-5-26(9-17)15-6-12(23-10-24-15)13-7-22-14(25-13)3-2-11(21)16(18)19;1-2/h2-3,6-7,10,16,21H,4-5,8-9,20H2,1H3,(H,22,25);2H,1H3/b3-2-,21-11-;
InChIKeyVQBSXZVMZVGHBG-LQKCNIOLSA-N
XLogP2.89
TPSA107.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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
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
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine
CID 153330858
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;methylsulfanylmethane
CID 153330857
(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
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
(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
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine
CID 139358377
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide
CID 139358569
[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine
CID 139358278

Frequently Asked Questions

What is the IUPAC name of [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol?
The IUPAC name of [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) is [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol.
What is the SMILES notation for [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol?
The canonical SMILES for [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol is CS.[H]/N=C(/C=C\c1ncc(-c2cc(N3CCC(C)(CN)C3)ncn2)[nH]1)C(F)F.
What is the InChIKey of [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol?
The InChIKey is VQBSXZVMZVGHBG-LQKCNIOLSA-N. The full InChI is InChI=1S/C17H21F2N7.CH4S/c1-17(8-20)4-5-26(9-17)15-6-12(23-10-24-15)13-7-22-14(25-13)3-2-11(21)16(18)19;1-2/h2-3,6-7,10,16,21H,4-5,8-9,20H2,1H3,(H,22,25);2H,1H3/b3-2-,21-11-;.
What are the key properties of [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol?
[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol has a molecular weight of 409.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol is sourced from PubChem (CID 153331146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).