7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine

C21H25N5O3S — CID 90140607

IUPAC7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3OC3CCOCC3)c12
InChIInChI=1S/C21H25N5O3S/c1-14-11-15(26-30(2,3)27)12-18-19(14)20(24-13-23-18)25-17-5-4-8-22-21(17)29-16-6-9-28-10-7-16/h4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,23,24,25)
InChIKeyANCAXDMAAMXEEP-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.99
Rot. Bonds5

About 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine

7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine (PubChem CID 90140607) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine
PubChem CID90140607
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3OC3CCOCC3)c12
InChIInChI=1S/C21H25N5O3S/c1-14-11-15(26-30(2,3)27)12-18-19(14)20(24-13-23-18)25-17-5-4-8-22-21(17)29-16-6-9-28-10-7-16/h4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,23,24,25)
InChIKeyANCAXDMAAMXEEP-UHFFFAOYSA-N
XLogP3.99
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine (CID 90140607) is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine is Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3OC3CCOCC3)c12.
What is the InChIKey of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is ANCAXDMAAMXEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-11-15(26-30(2,3)27)12-18-19(14)20(24-13-23-18)25-17-5-4-8-22-21(17)29-16-6-9-28-10-7-16/h4-5,8,11-13,16H,6-7,9-10H2,1-3H3,(H,23,24,25).
What are the key properties of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine?
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 427.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 90140607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).