(2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine

C22H31N5O — CID 58702908

IUPAC(2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine
SMILESCC[C@@H](CNC)n1cc(C)c2nc(-c3ccc(C(C)C)nc3OC)c(C)nc21
InChIInChI=1S/C22H31N5O/c1-8-16(11-23-6)27-12-14(4)19-21(27)24-15(5)20(26-19)17-9-10-18(13(2)3)25-22(17)28-7/h9-10,12-13,16,23H,8,11H2,1-7H3/t16-/m0/s1
InChIKeyWXTQKUPNZOYQSB-INIZCTEOSA-N
MW381.52 g/mol
LogP4.41
Rot. Bonds7

About (2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine

(2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine (PubChem CID 58702908) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name(2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine
PubChem CID58702908
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name(2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine
SMILESCC[C@@H](CNC)n1cc(C)c2nc(-c3ccc(C(C)C)nc3OC)c(C)nc21
InChIInChI=1S/C22H31N5O/c1-8-16(11-23-6)27-12-14(4)19-21(27)24-15(5)20(26-19)17-9-10-18(13(2)3)25-22(17)28-7/h9-10,12-13,16,23H,8,11H2,1-7H3/t16-/m0/s1
InChIKeyWXTQKUPNZOYQSB-INIZCTEOSA-N
XLogP4.41
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine?
The IUPAC name of (2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine (CID 58702908) is (2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine.
What is the SMILES notation for (2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine?
The canonical SMILES for (2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine is CC[C@@H](CNC)n1cc(C)c2nc(-c3ccc(C(C)C)nc3OC)c(C)nc21.
What is the InChIKey of (2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine?
The InChIKey is WXTQKUPNZOYQSB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N5O/c1-8-16(11-23-6)27-12-14(4)19-21(27)24-15(5)20(26-19)17-9-10-18(13(2)3)25-22(17)28-7/h9-10,12-13,16,23H,8,11H2,1-7H3/t16-/m0/s1.
What are the key properties of (2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine?
(2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine has a molecular weight of 381.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,7-dimethylpyrrolo[2,3-b]pyrazin-5-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 58702908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).