2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide

C28H30ClFN6O3S — CID 138676624

IUPAC2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C28H30ClFN6O3S/c1-36(2)20-10-8-19(9-11-20)32-28-31-16-18-14-17(15-23(30)26(18)34-28)21-12-13-25(33-27(21)39-3)35-40(37,38)24-7-5-4-6-22(24)29/h4-7,12-16,19-20H,8-11H2,1-3H3,(H,33,35)(H,31,32,34)
InChIKeyXPGKVAGNDGJHSA-UHFFFAOYSA-N
MW585.11 g/mol
LogP5.58
Rot. Bonds8

About 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide (PubChem CID 138676624) has the molecular formula C28H30ClFN6O3S and a molecular weight of 585.11 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
PubChem CID138676624
Molecular FormulaC28H30ClFN6O3S
Molecular Weight585.11 g/mol
Exact Mass584.18
IUPAC Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1
InChIInChI=1S/C28H30ClFN6O3S/c1-36(2)20-10-8-19(9-11-20)32-28-31-16-18-14-17(15-23(30)26(18)34-28)21-12-13-25(33-27(21)39-3)35-40(37,38)24-7-5-4-6-22(24)29/h4-7,12-16,19-20H,8-11H2,1-3H3,(H,33,35)(H,31,32,34)
InChIKeyXPGKVAGNDGJHSA-UHFFFAOYSA-N
XLogP5.58
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide (CID 138676624) is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide is COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(F)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.
What is the InChIKey of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
The InChIKey is XPGKVAGNDGJHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O3S/c1-36(2)20-10-8-19(9-11-20)32-28-31-16-18-14-17(15-23(30)26(18)34-28)21-12-13-25(33-27(21)39-3)35-40(37,38)24-7-5-4-6-22(24)29/h4-7,12-16,19-20H,8-11H2,1-3H3,(H,33,35)(H,31,32,34).
What are the key properties of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide has a molecular weight of 585.11 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138676624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).