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

C24H29N9O3S — CID 66600078

IUPACN-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine
SMILESCOc1ccc(Nc2ncc(CCN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C24H29N9O3S/c1-16-29-21(22-24(30-16)28-15-27-22)19-12-17(6-7-32-8-10-33(11-9-32)37(3,34)35)13-26-23(19)31-18-4-5-20(36-2)25-14-18/h4-5,12-15H,6-11H2,1-3H3,(H,26,31)(H,27,28,29,30)
InChIKeyBSGRRXLUVUNTSJ-UHFFFAOYSA-N
MW523.62 g/mol
LogP1.99
Rot. Bonds8

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

N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine (PubChem CID 66600078) has the molecular formula C24H29N9O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound NameN-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine
PubChem CID66600078
Molecular FormulaC24H29N9O3S
Molecular Weight523.62 g/mol
Exact Mass523.21
IUPAC NameN-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine
SMILESCOc1ccc(Nc2ncc(CCN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3nc[nH]c23)cn1
InChIInChI=1S/C24H29N9O3S/c1-16-29-21(22-24(30-16)28-15-27-22)19-12-17(6-7-32-8-10-33(11-9-32)37(3,34)35)13-26-23(19)31-18-4-5-20(36-2)25-14-18/h4-5,12-15H,6-11H2,1-3H3,(H,26,31)(H,27,28,29,30)
InChIKeyBSGRRXLUVUNTSJ-UHFFFAOYSA-N
XLogP1.99
TPSA142.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine?
The IUPAC name of N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine (CID 66600078) is N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine?
The canonical SMILES for N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine is COc1ccc(Nc2ncc(CCN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc3nc[nH]c23)cn1.
What is the InChIKey of N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine?
The InChIKey is BSGRRXLUVUNTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O3S/c1-16-29-21(22-24(30-16)28-15-27-22)19-12-17(6-7-32-8-10-33(11-9-32)37(3,34)35)13-26-23(19)31-18-4-5-20(36-2)25-14-18/h4-5,12-15H,6-11H2,1-3H3,(H,26,31)(H,27,28,29,30).
What are the key properties of N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine?
N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine has a molecular weight of 523.62 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 66600078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).