(2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C18H31N7O3S — CID 171802404

IUPAC(2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N[C@H]2CCN(S(C)(=O)=O)C2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H31N7O3S/c1-11(2)14(9-26)21-18-22-16(15-17(23-18)25(10-19-15)12(3)4)20-13-6-7-24(8-13)29(5,27)28/h10-14,26H,6-9H2,1-5H3,(H2,20,21,22,23)/t13-,14-/m0/s1
InChIKeyYDBYHBVECBWXQD-KBPBESRZSA-N
MW425.56 g/mol
LogP1.28
Rot. Bonds8

About (2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

(2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 171802404) has the molecular formula C18H31N7O3S and a molecular weight of 425.56 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID171802404
Molecular FormulaC18H31N7O3S
Molecular Weight425.56 g/mol
Exact Mass425.22
IUPAC Name(2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N[C@H]2CCN(S(C)(=O)=O)C2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H31N7O3S/c1-11(2)14(9-26)21-18-22-16(15-17(23-18)25(10-19-15)12(3)4)20-13-6-7-24(8-13)29(5,27)28/h10-14,26H,6-9H2,1-5H3,(H2,20,21,22,23)/t13-,14-/m0/s1
InChIKeyYDBYHBVECBWXQD-KBPBESRZSA-N
XLogP1.28
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 171802404) is (2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CC(C)[C@H](CO)Nc1nc(N[C@H]2CCN(S(C)(=O)=O)C2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is YDBYHBVECBWXQD-KBPBESRZSA-N. The full InChI is InChI=1S/C18H31N7O3S/c1-11(2)14(9-26)21-18-22-16(15-17(23-18)25(10-19-15)12(3)4)20-13-6-7-24(8-13)29(5,27)28/h10-14,26H,6-9H2,1-5H3,(H2,20,21,22,23)/t13-,14-/m0/s1.
What are the key properties of (2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
(2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 425.56 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 171802404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).