(7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine

C17H16F2N6OS — CID 138492758

IUPAC(7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine
SMILES[H]/N=C1\Sc2c(NCc3ccc(OC(F)F)nc3)ncnc2\C1=C(C)\C(C)=N\[H]
InChIInChI=1S/C17H16F2N6OS/c1-8(9(2)20)12-13-14(27-15(12)21)16(25-7-24-13)23-6-10-3-4-11(22-5-10)26-17(18)19/h3-5,7,17,20-21H,6H2,1-2H3,(H,23,24,25)/b12-8-,20-9+,21-15-
InChIKeyZAGADCYOMHJECD-MQRYKQGSSA-N
MW390.42 g/mol
LogP3.98
Rot. Bonds6

About (7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine

(7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 138492758) has the molecular formula C17H16F2N6OS and a molecular weight of 390.42 g/mol. Its IUPAC name is (7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine
PubChem CID138492758
Molecular FormulaC17H16F2N6OS
Molecular Weight390.42 g/mol
Exact Mass390.11
IUPAC Name(7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine
SMILES[H]/N=C1\Sc2c(NCc3ccc(OC(F)F)nc3)ncnc2\C1=C(C)\C(C)=N\[H]
InChIInChI=1S/C17H16F2N6OS/c1-8(9(2)20)12-13-14(27-15(12)21)16(25-7-24-13)23-6-10-3-4-11(22-5-10)26-17(18)19/h3-5,7,17,20-21H,6H2,1-2H3,(H,23,24,25)/b12-8-,20-9+,21-15-
InChIKeyZAGADCYOMHJECD-MQRYKQGSSA-N
XLogP3.98
TPSA107.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.98
H-Bond Donors ≤ 53
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 (7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of (7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine (CID 138492758) is (7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for (7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for (7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine is [H]/N=C1\Sc2c(NCc3ccc(OC(F)F)nc3)ncnc2\C1=C(C)\C(C)=N\[H].
What is the InChIKey of (7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is ZAGADCYOMHJECD-MQRYKQGSSA-N. The full InChI is InChI=1S/C17H16F2N6OS/c1-8(9(2)20)12-13-14(27-15(12)21)16(25-7-24-13)23-6-10-3-4-11(22-5-10)26-17(18)19/h3-5,7,17,20-21H,6H2,1-2H3,(H,23,24,25)/b12-8-,20-9+,21-15-.
What are the key properties of (7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine?
(7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 390.42 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-imino-7-(3-iminobutan-2-ylidene)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 138492758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).