7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one

C17H20ClFN7O2PS — CID 175627090

IUPAC7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCPNc1nccnc1[C@@H](C)NCCOc1nc(Cl)c(F)c2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C17H20ClFN7O2PS/c1-8(11-14(26-29-2)22-5-4-21-11)20-6-7-28-16-9-12(10(19)13(18)24-16)23-17(30-3)25-15(9)27/h4-5,8,20,29H,6-7H2,1-3H3,(H,22,26)(H,23,25,27)/t8-/m1/s1
InChIKeyRXMNVQISIGLEFI-MRVPVSSYSA-N
MW471.89 g/mol
LogP2.99
Rot. Bonds9

About 7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one

7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 175627090) has the molecular formula C17H20ClFN7O2PS and a molecular weight of 471.89 g/mol. Its IUPAC name is 7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID175627090
Molecular FormulaC17H20ClFN7O2PS
Molecular Weight471.89 g/mol
Exact Mass471.08
IUPAC Name7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCPNc1nccnc1[C@@H](C)NCCOc1nc(Cl)c(F)c2nc(SC)[nH]c(=O)c12
InChIInChI=1S/C17H20ClFN7O2PS/c1-8(11-14(26-29-2)22-5-4-21-11)20-6-7-28-16-9-12(10(19)13(18)24-16)23-17(30-3)25-15(9)27/h4-5,8,20,29H,6-7H2,1-3H3,(H,22,26)(H,23,25,27)/t8-/m1/s1
InChIKeyRXMNVQISIGLEFI-MRVPVSSYSA-N
XLogP2.99
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one (CID 175627090) is 7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one is CPNc1nccnc1[C@@H](C)NCCOc1nc(Cl)c(F)c2nc(SC)[nH]c(=O)c12.
What is the InChIKey of 7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RXMNVQISIGLEFI-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H20ClFN7O2PS/c1-8(11-14(26-29-2)22-5-4-21-11)20-6-7-28-16-9-12(10(19)13(18)24-16)23-17(30-3)25-15(9)27/h4-5,8,20,29H,6-7H2,1-3H3,(H,22,26)(H,23,25,27)/t8-/m1/s1.
What are the key properties of 7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one?
7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 471.89 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 175627090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).