(3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol

C21H23N5O5S — CID 118145816

IUPAC(3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol
SMILESCOc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3cccnc3O[C@H]3COC[C@H]3O)c12
InChIInChI=1S/C21H23N5O5S/c1-29-17-9-13(26-32(28)6-3-7-32)8-15-19(17)20(24-12-23-15)25-14-4-2-5-22-21(14)31-18-11-30-10-16(18)27/h2,4-5,8-9,12,16,18,27H,3,6-7,10-11H2,1H3,(H,23,24,25)/t16-,18+/m1/s1
InChIKeyGUXLMYYFWLSMCP-AEFFLSMTSA-N
MW457.51 g/mol
LogP2.42
Rot. Bonds6

About (3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol

(3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol (PubChem CID 118145816) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is (3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol
PubChem CID118145816
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name(3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol
SMILESCOc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3cccnc3O[C@H]3COC[C@H]3O)c12
InChIInChI=1S/C21H23N5O5S/c1-29-17-9-13(26-32(28)6-3-7-32)8-15-19(17)20(24-12-23-15)25-14-4-2-5-22-21(14)31-18-11-30-10-16(18)27/h2,4-5,8-9,12,16,18,27H,3,6-7,10-11H2,1H3,(H,23,24,25)/t16-,18+/m1/s1
InChIKeyGUXLMYYFWLSMCP-AEFFLSMTSA-N
XLogP2.42
TPSA128.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol (CID 118145816) is (3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol is COc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3cccnc3O[C@H]3COC[C@H]3O)c12.
What is the InChIKey of (3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol?
The InChIKey is GUXLMYYFWLSMCP-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-29-17-9-13(26-32(28)6-3-7-32)8-15-19(17)20(24-12-23-15)25-14-4-2-5-22-21(14)31-18-11-30-10-16(18)27/h2,4-5,8-9,12,16,18,27H,3,6-7,10-11H2,1H3,(H,23,24,25)/t16-,18+/m1/s1.
What are the key properties of (3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol?
(3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol has a molecular weight of 457.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[3-[[5-methoxy-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol is sourced from PubChem (CID 118145816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).