N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine

C28H39N7OS — CID 170744315

IUPACN-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine
SMILESC=C1c2cc(S(=C)(=O)NC3(C)CC3)cc(C3=C[C@@H](C)N(C)CC3)c2N/C(=N\CC)N1Cc1cnn(C)c1
InChIInChI=1S/C28H39N7OS/c1-8-29-27-31-26-24(20(3)35(27)18-21-16-30-34(6)17-21)14-23(37(7,36)32-28(4)10-11-28)15-25(26)22-9-12-33(5)19(2)13-22/h13-17,19H,3,7-12,18H2,1-2,4-6H3,(H,29,31)(H,32,36)/t19-,37?/m1/s1
InChIKeyXKGPTBIAJGGHGK-DEQHTHAUSA-N
MW521.74 g/mol
LogP3.93
Rot. Bonds7

About N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine

N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine (PubChem CID 170744315) has the molecular formula C28H39N7OS and a molecular weight of 521.74 g/mol. Its IUPAC name is N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine
PubChem CID170744315
Molecular FormulaC28H39N7OS
Molecular Weight521.74 g/mol
Exact Mass521.29
IUPAC NameN-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine
SMILESC=C1c2cc(S(=C)(=O)NC3(C)CC3)cc(C3=C[C@@H](C)N(C)CC3)c2N/C(=N\CC)N1Cc1cnn(C)c1
InChIInChI=1S/C28H39N7OS/c1-8-29-27-31-26-24(20(3)35(27)18-21-16-30-34(6)17-21)14-23(37(7,36)32-28(4)10-11-28)15-25(26)22-9-12-33(5)19(2)13-22/h13-17,19H,3,7-12,18H2,1-2,4-6H3,(H,29,31)(H,32,36)/t19-,37?/m1/s1
InChIKeyXKGPTBIAJGGHGK-DEQHTHAUSA-N
XLogP3.93
TPSA77.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.74
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine?
The IUPAC name of N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine (CID 170744315) is N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine.
What is the SMILES notation for N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine?
The canonical SMILES for N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine is C=C1c2cc(S(=C)(=O)NC3(C)CC3)cc(C3=C[C@@H](C)N(C)CC3)c2N/C(=N\CC)N1Cc1cnn(C)c1.
What is the InChIKey of N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine?
The InChIKey is XKGPTBIAJGGHGK-DEQHTHAUSA-N. The full InChI is InChI=1S/C28H39N7OS/c1-8-29-27-31-26-24(20(3)35(27)18-21-16-30-34(6)17-21)14-23(37(7,36)32-28(4)10-11-28)15-25(26)22-9-12-33(5)19(2)13-22/h13-17,19H,3,7-12,18H2,1-2,4-6H3,(H,29,31)(H,32,36)/t19-,37?/m1/s1.
What are the key properties of N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine?
N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine has a molecular weight of 521.74 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-[(6R)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-2-ethylimino-4-methylidene-3-[(1-methylpyrazol-4-yl)methyl]-1H-quinazolin-6-yl]-methylidene-oxo-λ6-sulfanyl]-1-methylcyclopropan-1-amine is sourced from PubChem (CID 170744315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).