N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine

C26H30N6O3S — CID 70682977

IUPACN-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine
SMILESCOc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCNCCn4nc(C)cc4C)c3)nc2)cn1
InChIInChI=1S/C26H30N6O3S/c1-19-15-20(2)32(31-19)13-11-27-12-14-36(33,34)24-6-4-5-23(16-24)30-25-9-7-21(17-28-25)22-8-10-26(35-3)29-18-22/h4-10,15-18,27H,11-14H2,1-3H3,(H,28,30)
InChIKeyMXGARGPTJWGPEB-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.77
Rot. Bonds11

About N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine

N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine (PubChem CID 70682977) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine
PubChem CID70682977
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC NameN-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine
SMILESCOc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCNCCn4nc(C)cc4C)c3)nc2)cn1
InChIInChI=1S/C26H30N6O3S/c1-19-15-20(2)32(31-19)13-11-27-12-14-36(33,34)24-6-4-5-23(16-24)30-25-9-7-21(17-28-25)22-8-10-26(35-3)29-18-22/h4-10,15-18,27H,11-14H2,1-3H3,(H,28,30)
InChIKeyMXGARGPTJWGPEB-UHFFFAOYSA-N
XLogP3.77
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine?
The IUPAC name of N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine (CID 70682977) is N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine.
What is the SMILES notation for N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine?
The canonical SMILES for N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine is COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCNCCn4nc(C)cc4C)c3)nc2)cn1.
What is the InChIKey of N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine?
The InChIKey is MXGARGPTJWGPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-19-15-20(2)32(31-19)13-11-27-12-14-36(33,34)24-6-4-5-23(16-24)30-25-9-7-21(17-28-25)22-8-10-26(35-3)29-18-22/h4-10,15-18,27H,11-14H2,1-3H3,(H,28,30).
What are the key properties of N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine?
N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine has a molecular weight of 506.63 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 70682977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).