(Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide

C25H22N6O2S — CID 135127958

IUPAC(Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide
SMILESC=N/C(=C(\SCNc1nc(-c2cccnc2)nc2ccc(OC)cc12)C(N)=O)c1ccccc1
InChIInChI=1S/C25H22N6O2S/c1-27-21(16-7-4-3-5-8-16)22(23(26)32)34-15-29-25-19-13-18(33-2)10-11-20(19)30-24(31-25)17-9-6-12-28-14-17/h3-14H,1,15H2,2H3,(H2,26,32)(H,29,30,31)/b22-21-
InChIKeyGPGXTSZRHTURAC-DQRAZIAOSA-N
MW470.56 g/mol
LogP4.36
Rot. Bonds9

About (Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide

(Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide (PubChem CID 135127958) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is (Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide
PubChem CID135127958
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name(Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide
SMILESC=N/C(=C(\SCNc1nc(-c2cccnc2)nc2ccc(OC)cc12)C(N)=O)c1ccccc1
InChIInChI=1S/C25H22N6O2S/c1-27-21(16-7-4-3-5-8-16)22(23(26)32)34-15-29-25-19-13-18(33-2)10-11-20(19)30-24(31-25)17-9-6-12-28-14-17/h3-14H,1,15H2,2H3,(H2,26,32)(H,29,30,31)/b22-21-
InChIKeyGPGXTSZRHTURAC-DQRAZIAOSA-N
XLogP4.36
TPSA115.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-ethyl-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide
CID 135128026
N-[[(Z)-2-(2,5-difluorophenyl)-2-(methylideneamino)ethenyl]sulfanylmethyl]-6-methoxy-2-pyridin-3-ylquinazolin-4-amine
CID 144501327
2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-4-methylbenzamide
CID 144501294
2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-4-(trifluoromethoxy)benzamide
CID 71180912
N-(2-fluorophenyl)-6-methoxy-2-pyridin-3-ylquinazolin-4-amine
CID 67298112
2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]-N-prop-2-ynylbenzamide
CID 89347943
N-benzyl-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71181024
formamide;6-(3-methoxyphenyl)-N-propyl-2-pyridin-3-ylquinazolin-4-amine
CID 144500701
N-ethyl-6-methoxy-2-phenylquinazolin-4-amine
CID 64981044
N-(2,6-dichlorophenyl)-6-methoxy-2-pyridin-3-ylquinazolin-4-amine
CID 71274367
6-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 71180587
N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]benzamide
CID 135127846

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide?
The IUPAC name of (Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide (CID 135127958) is (Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide is C=N/C(=C(\SCNc1nc(-c2cccnc2)nc2ccc(OC)cc12)C(N)=O)c1ccccc1.
What is the InChIKey of (Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide?
The InChIKey is GPGXTSZRHTURAC-DQRAZIAOSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-27-21(16-7-4-3-5-8-16)22(23(26)32)34-15-29-25-19-13-18(33-2)10-11-20(19)30-24(31-25)17-9-6-12-28-14-17/h3-14H,1,15H2,2H3,(H2,26,32)(H,29,30,31)/b22-21-.
What are the key properties of (Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide?
(Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide has a molecular weight of 470.56 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)amino]methylsulfanyl]-3-(methylideneamino)-3-phenylprop-2-enamide is sourced from PubChem (CID 135127958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).