N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine

C23H27N5O4S — CID 118146032

IUPACN-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCO[C@H]1COC[C@H]1Oc1ncccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(C)c12
InChIInChI=1S/C23H27N5O4S/c1-15-10-16(28-33(29)8-3-4-9-33)11-18-21(15)22(26-14-25-18)27-17-6-5-7-24-23(17)32-20-13-31-12-19(20)30-2/h5-7,10-11,14,19-20H,3-4,8-9,12-13H2,1-2H3,(H,25,26,27)/t19-,20+/m0/s1
InChIKeyLYCPFJFQPOQNNH-VQTJNVASSA-N
MW469.57 g/mol
LogP3.76
Rot. Bonds6

About N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine

N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (PubChem CID 118146032) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
PubChem CID118146032
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC NameN-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCO[C@H]1COC[C@H]1Oc1ncccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(C)c12
InChIInChI=1S/C23H27N5O4S/c1-15-10-16(28-33(29)8-3-4-9-33)11-18-21(15)22(26-14-25-18)27-17-6-5-7-24-23(17)32-20-13-31-12-19(20)30-2/h5-7,10-11,14,19-20H,3-4,8-9,12-13H2,1-2H3,(H,25,26,27)/t19-,20+/m0/s1
InChIKeyLYCPFJFQPOQNNH-VQTJNVASSA-N
XLogP3.76
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 118146055
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[2-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methylquinazolin-4-amine
CID 129256721
5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane
CID 158832079
(3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane
CID 159132881
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile
CID 129262452
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140570
N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140538
N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
CID 118145744
N-[2-[[(3R,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 129117125
1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone
CID 118145755

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The IUPAC name of N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (CID 118146032) is N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine.
What is the SMILES notation for N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The canonical SMILES for N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is CO[C@H]1COC[C@H]1Oc1ncccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(C)c12.
What is the InChIKey of N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The InChIKey is LYCPFJFQPOQNNH-VQTJNVASSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-15-10-16(28-33(29)8-3-4-9-33)11-18-21(15)22(26-14-25-18)27-17-6-5-7-24-23(17)32-20-13-31-12-19(20)30-2/h5-7,10-11,14,19-20H,3-4,8-9,12-13H2,1-2H3,(H,25,26,27)/t19-,20+/m0/s1.
What are the key properties of N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine has a molecular weight of 469.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine is sourced from PubChem (CID 118146032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).