[4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid

C24H28FN9O3S — CID 174663869

IUPAC[4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid
SMILESCOc1ncc(Nc2ncc(C(C)N3CCN(CS(=O)O)CC3)cc2-c2nc(C)nc3nc[nH]c23)cc1F
InChIInChI=1S/C24H28FN9O3S/c1-14(34-6-4-33(5-7-34)13-38(35)36)16-8-18(20-21-23(29-12-28-21)31-15(2)30-20)22(26-10-16)32-17-9-19(25)24(37-3)27-11-17/h8-12,14H,4-7,13H2,1-3H3,(H,26,32)(H,35,36)(H,28,29,30,31)
InChIKeyJQAFWYZGGMMKIV-UHFFFAOYSA-N
MW541.61 g/mol
LogP2.87
Rot. Bonds8

About [4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid

[4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid (PubChem CID 174663869) has the molecular formula C24H28FN9O3S and a molecular weight of 541.61 g/mol. Its IUPAC name is [4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid
PubChem CID174663869
Molecular FormulaC24H28FN9O3S
Molecular Weight541.61 g/mol
Exact Mass541.20
IUPAC Name[4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid
SMILESCOc1ncc(Nc2ncc(C(C)N3CCN(CS(=O)O)CC3)cc2-c2nc(C)nc3nc[nH]c23)cc1F
InChIInChI=1S/C24H28FN9O3S/c1-14(34-6-4-33(5-7-34)13-38(35)36)16-8-18(20-21-23(29-12-28-21)31-15(2)30-20)22(26-10-16)32-17-9-19(25)24(37-3)27-11-17/h8-12,14H,4-7,13H2,1-3H3,(H,26,32)(H,35,36)(H,28,29,30,31)
InChIKeyJQAFWYZGGMMKIV-UHFFFAOYSA-N
XLogP2.87
TPSA145.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid?
The IUPAC name of [4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid (CID 174663869) is [4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid.
What is the SMILES notation for [4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid?
The canonical SMILES for [4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid is COc1ncc(Nc2ncc(C(C)N3CCN(CS(=O)O)CC3)cc2-c2nc(C)nc3nc[nH]c23)cc1F.
What is the InChIKey of [4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid?
The InChIKey is JQAFWYZGGMMKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN9O3S/c1-14(34-6-4-33(5-7-34)13-38(35)36)16-8-18(20-21-23(29-12-28-21)31-15(2)30-20)22(26-10-16)32-17-9-19(25)24(37-3)27-11-17/h8-12,14H,4-7,13H2,1-3H3,(H,26,32)(H,35,36)(H,28,29,30,31).
What are the key properties of [4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid?
[4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid has a molecular weight of 541.61 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]ethyl]piperazin-1-yl]methanesulfinic acid is sourced from PubChem (CID 174663869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).