N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C22H27N7O5S — CID 90166466

IUPACN-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCCn1c(-c2cnc(OC)c(NS(C)(=O)=O)c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H27N7O5S/c1-4-29-18(14-9-16(27-35(3,31)32)20(33-2)23-10-14)26-17-19(29)24-12-25-21(17)34-15-7-8-28(11-15)22(30)13-5-6-13/h9-10,12-13,15,27H,4-8,11H2,1-3H3/t15-/m0/s1
InChIKeyHHQYZOREIVKOIK-HNNXBMFYSA-N
MW501.57 g/mol
LogP1.68
Rot. Bonds8

About N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 90166466) has the molecular formula C22H27N7O5S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID90166466
Molecular FormulaC22H27N7O5S
Molecular Weight501.57 g/mol
Exact Mass501.18
IUPAC NameN-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCCn1c(-c2cnc(OC)c(NS(C)(=O)=O)c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C22H27N7O5S/c1-4-29-18(14-9-16(27-35(3,31)32)20(33-2)23-10-14)26-17-19(29)24-12-25-21(17)34-15-7-8-28(11-15)22(30)13-5-6-13/h9-10,12-13,15,27H,4-8,11H2,1-3H3/t15-/m0/s1
InChIKeyHHQYZOREIVKOIK-HNNXBMFYSA-N
XLogP1.68
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 90166466) is N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is CCn1c(-c2cnc(OC)c(NS(C)(=O)=O)c2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is HHQYZOREIVKOIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N7O5S/c1-4-29-18(14-9-16(27-35(3,31)32)20(33-2)23-10-14)26-17-19(29)24-12-25-21(17)34-15-7-8-28(11-15)22(30)13-5-6-13/h9-10,12-13,15,27H,4-8,11H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 501.57 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxy-9-ethylpurin-8-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 90166466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).