N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine

C24H28FN9O3S — CID 59548340

IUPACN-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3nc[nH]c23)cc1F
InChIInChI=1S/C24H28FN9O3S/c1-14(33-5-7-34(8-6-33)38(4,35)36)16-9-18(20-21-23(29-13-28-21)31-15(2)30-20)22(26-11-16)32-17-10-19(25)24(37-3)27-12-17/h9-14H,5-8H2,1-4H3,(H,26,32)(H,28,29,30,31)/t14-/m1/s1
InChIKeyNHBVQLKBCSDILU-CQSZACIVSA-N
MW541.61 g/mol
LogP2.65
Rot. Bonds7

About N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine

N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine (PubChem CID 59548340) has the molecular formula C24H28FN9O3S and a molecular weight of 541.61 g/mol. Its IUPAC name is N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound NameN-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine
PubChem CID59548340
Molecular FormulaC24H28FN9O3S
Molecular Weight541.61 g/mol
Exact Mass541.20
IUPAC NameN-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3nc[nH]c23)cc1F
InChIInChI=1S/C24H28FN9O3S/c1-14(33-5-7-34(8-6-33)38(4,35)36)16-9-18(20-21-23(29-13-28-21)31-15(2)30-20)22(26-11-16)32-17-10-19(25)24(37-3)27-12-17/h9-14H,5-8H2,1-4H3,(H,26,32)(H,28,29,30,31)/t14-/m1/s1
InChIKeyNHBVQLKBCSDILU-CQSZACIVSA-N
XLogP2.65
TPSA142.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine?
The IUPAC name of N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine (CID 59548340) is N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine?
The canonical SMILES for N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine is COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3nc[nH]c23)cc1F.
What is the InChIKey of N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine?
The InChIKey is NHBVQLKBCSDILU-CQSZACIVSA-N. The full InChI is InChI=1S/C24H28FN9O3S/c1-14(33-5-7-34(8-6-33)38(4,35)36)16-9-18(20-21-23(29-13-28-21)31-15(2)30-20)22(26-11-16)32-17-10-19(25)24(37-3)27-12-17/h9-14H,5-8H2,1-4H3,(H,26,32)(H,28,29,30,31)/t14-/m1/s1.
What are the key properties of N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine?
N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine has a molecular weight of 541.61 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 59548340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).