N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine

C21H21ClN6O3S — CID 155518188

IUPACN-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c([C@H](C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C21H21ClN6O3S/c1-11-16(22)6-15(12(2)28-21-18-20(25-9-24-18)26-10-27-21)19(31-3)17(11)13-5-14(8-23-7-13)32(4,29)30/h5-10,12H,1-4H3,(H2,24,25,26,27,28)/t12-/m0/s1
InChIKeyMRVUSKQUDBSIOO-LBPRGKRZSA-N
MW472.96 g/mol
LogP3.96
Rot. Bonds6

About N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine (PubChem CID 155518188) has the molecular formula C21H21ClN6O3S and a molecular weight of 472.96 g/mol. Its IUPAC name is N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine
PubChem CID155518188
Molecular FormulaC21H21ClN6O3S
Molecular Weight472.96 g/mol
Exact Mass472.11
IUPAC NameN-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c([C@H](C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C21H21ClN6O3S/c1-11-16(22)6-15(12(2)28-21-18-20(25-9-24-18)26-10-27-21)19(31-3)17(11)13-5-14(8-23-7-13)32(4,29)30/h5-10,12H,1-4H3,(H2,24,25,26,27,28)/t12-/m0/s1
InChIKeyMRVUSKQUDBSIOO-LBPRGKRZSA-N
XLogP3.96
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine (CID 155518188) is N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine is COc1c([C@H](C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1.
What is the InChIKey of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is MRVUSKQUDBSIOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21ClN6O3S/c1-11-16(22)6-15(12(2)28-21-18-20(25-9-24-18)26-10-27-21)19(31-3)17(11)13-5-14(8-23-7-13)32(4,29)30/h5-10,12H,1-4H3,(H2,24,25,26,27,28)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 472.96 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 155518188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).