6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione

C30H41ClFIN6O3 — CID 170736705

IUPAC6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione
SMILESCCI(CC)OC1(CCn2c(=O)c(=O)n(C)c3ccc(Nc4nc(N5C[C@@H](C)C(F)[C@@H](C)C5)ncc4Cl)cc32)CCC1
InChIInChI=1S/C30H41ClFIN6O3/c1-6-33(7-2)42-30(11-8-12-30)13-14-39-24-15-21(9-10-23(24)37(5)27(40)28(39)41)35-26-22(31)16-34-29(36-26)38-17-19(3)25(32)20(4)18-38/h9-10,15-16,19-20,25H,6-8,11-14,17-18H2,1-5H3,(H,34,35,36)/t19-,20+,25?
InChIKeyYKYYQUJLCODXJM-WPUZRXDDSA-N
MW715.05 g/mol
LogP6.11
Rot. Bonds10

About 6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione

6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione (PubChem CID 170736705) has the molecular formula C30H41ClFIN6O3 and a molecular weight of 715.05 g/mol. Its IUPAC name is 6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione
PubChem CID170736705
Molecular FormulaC30H41ClFIN6O3
Molecular Weight715.05 g/mol
Exact Mass714.20
IUPAC Name6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione
SMILESCCI(CC)OC1(CCn2c(=O)c(=O)n(C)c3ccc(Nc4nc(N5C[C@@H](C)C(F)[C@@H](C)C5)ncc4Cl)cc32)CCC1
InChIInChI=1S/C30H41ClFIN6O3/c1-6-33(7-2)42-30(11-8-12-30)13-14-39-24-15-21(9-10-23(24)37(5)27(40)28(39)41)35-26-22(31)16-34-29(36-26)38-17-19(3)25(32)20(4)18-38/h9-10,15-16,19-20,25H,6-8,11-14,17-18H2,1-5H3,(H,34,35,36)/t19-,20+,25?
InChIKeyYKYYQUJLCODXJM-WPUZRXDDSA-N
XLogP6.11
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.05
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione?
The IUPAC name of 6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione (CID 170736705) is 6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione.
What is the SMILES notation for 6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione?
The canonical SMILES for 6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione is CCI(CC)OC1(CCn2c(=O)c(=O)n(C)c3ccc(Nc4nc(N5C[C@@H](C)C(F)[C@@H](C)C5)ncc4Cl)cc32)CCC1.
What is the InChIKey of 6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione?
The InChIKey is YKYYQUJLCODXJM-WPUZRXDDSA-N. The full InChI is InChI=1S/C30H41ClFIN6O3/c1-6-33(7-2)42-30(11-8-12-30)13-14-39-24-15-21(9-10-23(24)37(5)27(40)28(39)41)35-26-22(31)16-34-29(36-26)38-17-19(3)25(32)20(4)18-38/h9-10,15-16,19-20,25H,6-8,11-14,17-18H2,1-5H3,(H,34,35,36)/t19-,20+,25?.
What are the key properties of 6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione?
6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione has a molecular weight of 715.05 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-[(3S,5R)-4-fluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[2-[1-(diethyl-λ3-iodanyl)oxycyclobutyl]ethyl]-1-methylquinoxaline-2,3-dione is sourced from PubChem (CID 170736705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).