5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine

C17H18ClFN7O3PS — CID 175630459

IUPAC5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine
SMILESCPNc1ncncc1[C@@H](C)N1CCOc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc1c23
InChIInChI=1S/C17H18ClFN7O3PS/c1-8(9-6-20-7-21-14(9)25-30-2)26-4-5-29-16-10-12(11(19)13(18)23-16)22-17(24-15(10)26)31(3,27)28/h6-8,30H,4-5H2,1-3H3,(H,20,21,25)/t8-/m1/s1
InChIKeyQYRKEHNHXKHMIG-MRVPVSSYSA-N
MW485.87 g/mol
LogP2.61
Rot. Bonds5

About 5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine

5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine (PubChem CID 175630459) has the molecular formula C17H18ClFN7O3PS and a molecular weight of 485.87 g/mol. Its IUPAC name is 5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine
PubChem CID175630459
Molecular FormulaC17H18ClFN7O3PS
Molecular Weight485.87 g/mol
Exact Mass485.06
IUPAC Name5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine
SMILESCPNc1ncncc1[C@@H](C)N1CCOc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc1c23
InChIInChI=1S/C17H18ClFN7O3PS/c1-8(9-6-20-7-21-14(9)25-30-2)26-4-5-29-16-10-12(11(19)13(18)23-16)22-17(24-15(10)26)31(3,27)28/h6-8,30H,4-5H2,1-3H3,(H,20,21,25)/t8-/m1/s1
InChIKeyQYRKEHNHXKHMIG-MRVPVSSYSA-N
XLogP2.61
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.87
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine?
The IUPAC name of 5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine (CID 175630459) is 5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine.
What is the SMILES notation for 5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine?
The canonical SMILES for 5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine is CPNc1ncncc1[C@@H](C)N1CCOc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc1c23.
What is the InChIKey of 5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine?
The InChIKey is QYRKEHNHXKHMIG-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H18ClFN7O3PS/c1-8(9-6-20-7-21-14(9)25-30-2)26-4-5-29-16-10-12(11(19)13(18)23-16)22-17(24-15(10)26)31(3,27)28/h6-8,30H,4-5H2,1-3H3,(H,20,21,25)/t8-/m1/s1.
What are the key properties of 5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine?
5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine has a molecular weight of 485.87 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-N-methylphosphanylpyrimidin-4-amine is sourced from PubChem (CID 175630459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).