6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide

C26H22ClN5O5S — CID 171549175

IUPAC6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2S(N)(=O)=O)c2oc(-c3cnc(C4(C#N)CC4)nc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H22ClN5O5S/c1-13-8-17(15(3)36-19-4-5-20(27)32-24(19)38(29,34)35)23-18(9-13)21(33)14(2)22(37-23)16-10-30-25(31-11-16)26(12-28)6-7-26/h4-5,8-11,15H,6-7H2,1-3H3,(H2,29,34,35)/t15-/m1/s1
InChIKeyHGAVMYIVHCDPMJ-OAHLLOKOSA-N
MW552.01 g/mol
LogP4.26
Rot. Bonds6

About 6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide

6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide (PubChem CID 171549175) has the molecular formula C26H22ClN5O5S and a molecular weight of 552.01 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide
PubChem CID171549175
Molecular FormulaC26H22ClN5O5S
Molecular Weight552.01 g/mol
Exact Mass551.10
IUPAC Name6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2S(N)(=O)=O)c2oc(-c3cnc(C4(C#N)CC4)nc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H22ClN5O5S/c1-13-8-17(15(3)36-19-4-5-20(27)32-24(19)38(29,34)35)23-18(9-13)21(33)14(2)22(37-23)16-10-30-25(31-11-16)26(12-28)6-7-26/h4-5,8-11,15H,6-7H2,1-3H3,(H2,29,34,35)/t15-/m1/s1
InChIKeyHGAVMYIVHCDPMJ-OAHLLOKOSA-N
XLogP4.26
TPSA162.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.01
LogP ≤ 54.26
H-Bond Donors ≤ 51
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 6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?
The IUPAC name of 6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide (CID 171549175) is 6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide.
What is the SMILES notation for 6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?
The canonical SMILES for 6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2S(N)(=O)=O)c2oc(-c3cnc(C4(C#N)CC4)nc3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?
The InChIKey is HGAVMYIVHCDPMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H22ClN5O5S/c1-13-8-17(15(3)36-19-4-5-20(27)32-24(19)38(29,34)35)23-18(9-13)21(33)14(2)22(37-23)16-10-30-25(31-11-16)26(12-28)6-7-26/h4-5,8-11,15H,6-7H2,1-3H3,(H2,29,34,35)/t15-/m1/s1.
What are the key properties of 6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide?
6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide has a molecular weight of 552.01 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1R)-1-[2-[2-(1-cyanocyclopropyl)pyrimidin-5-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide is sourced from PubChem (CID 171549175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).