N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C23H30BN5O2 — CID 156894964

IUPACN-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCc1cnn(-c2ccc([C@H](C)N(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cn2)c1
InChIInChI=1S/C23H30BN5O2/c1-16-12-27-29(15-16)21-10-8-18(13-25-21)17(2)28(7)20-11-9-19(14-26-20)24-30-22(3,4)23(5,6)31-24/h8-15,17H,1-7H3/t17-/m0/s1
InChIKeyNWVUXTHDIVBZGA-KRWDZBQOSA-N
MW419.34 g/mol
LogP3.47
Rot. Bonds5

About N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 156894964) has the molecular formula C23H30BN5O2 and a molecular weight of 419.34 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID156894964
Molecular FormulaC23H30BN5O2
Molecular Weight419.34 g/mol
Exact Mass419.25
IUPAC NameN-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCc1cnn(-c2ccc([C@H](C)N(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cn2)c1
InChIInChI=1S/C23H30BN5O2/c1-16-12-27-29(15-16)21-10-8-18(13-25-21)17(2)28(7)20-11-9-19(14-26-20)24-30-22(3,4)23(5,6)31-24/h8-15,17H,1-7H3/t17-/m0/s1
InChIKeyNWVUXTHDIVBZGA-KRWDZBQOSA-N
XLogP3.47
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 156894964) is N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is Cc1cnn(-c2ccc([C@H](C)N(C)c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cn2)c1.
What is the InChIKey of N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is NWVUXTHDIVBZGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30BN5O2/c1-16-12-27-29(15-16)21-10-8-18(13-25-21)17(2)28(7)20-11-9-19(14-26-20)24-30-22(3,4)23(5,6)31-24/h8-15,17H,1-7H3/t17-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 419.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 156894964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).