N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide

C26H25ClFN5O5S — CID 177116486

IUPACN-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(OCc3ccc(F)cc3)nc12
InChIInChI=1S/C26H25ClFN5O5S/c1-14-11-19(15(2)29-21-9-10-22(27)30-24(21)39(36,37)32-16(3)34)23-20(12-14)25(35)33(4)26(31-23)38-13-17-5-7-18(28)8-6-17/h5-12,15,29H,13H2,1-4H3,(H,32,34)/t15-/m1/s1
InChIKeyIMIKAGIUXKBIFD-OAHLLOKOSA-N
MW574.03 g/mol
LogP4.01
Rot. Bonds8

About N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide

N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide (PubChem CID 177116486) has the molecular formula C26H25ClFN5O5S and a molecular weight of 574.03 g/mol. Its IUPAC name is N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide.

Molecular Properties

Compound NameN-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide
PubChem CID177116486
Molecular FormulaC26H25ClFN5O5S
Molecular Weight574.03 g/mol
Exact Mass573.12
IUPAC NameN-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(OCc3ccc(F)cc3)nc12
InChIInChI=1S/C26H25ClFN5O5S/c1-14-11-19(15(2)29-21-9-10-22(27)30-24(21)39(36,37)32-16(3)34)23-20(12-14)25(35)33(4)26(31-23)38-13-17-5-7-18(28)8-6-17/h5-12,15,29H,13H2,1-4H3,(H,32,34)/t15-/m1/s1
InChIKeyIMIKAGIUXKBIFD-OAHLLOKOSA-N
XLogP4.01
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.03
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?
The IUPAC name of N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide (CID 177116486) is N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide.
What is the SMILES notation for N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?
The canonical SMILES for N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide is CC(=O)NS(=O)(=O)c1nc(Cl)ccc1N[C@H](C)c1cc(C)cc2c(=O)n(C)c(OCc3ccc(F)cc3)nc12.
What is the InChIKey of N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?
The InChIKey is IMIKAGIUXKBIFD-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25ClFN5O5S/c1-14-11-19(15(2)29-21-9-10-22(27)30-24(21)39(36,37)32-16(3)34)23-20(12-14)25(35)33(4)26(31-23)38-13-17-5-7-18(28)8-6-17/h5-12,15,29H,13H2,1-4H3,(H,32,34)/t15-/m1/s1.
What are the key properties of N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide?
N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide has a molecular weight of 574.03 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-3-[[(1R)-1-[2-[(4-fluorophenyl)methoxy]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-2-pyridinyl]sulfonyl]acetamide is sourced from PubChem (CID 177116486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).