2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide

C21H26ClN7O2 — CID 54589028

IUPAC2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide
SMILESCCn1nc(CN(C)C)cc1Nc1cc(Nc2ccccc2C(=O)NOC)c(Cl)cn1
InChIInChI=1S/C21H26ClN7O2/c1-5-29-20(10-14(26-29)13-28(2)3)25-19-11-18(16(22)12-23-19)24-17-9-7-6-8-15(17)21(30)27-31-4/h6-12H,5,13H2,1-4H3,(H,27,30)(H2,23,24,25)
InChIKeyMWDUOYYZXPXIHA-UHFFFAOYSA-N
MW443.94 g/mol
LogP3.79
Rot. Bonds9

About 2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide

2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide (PubChem CID 54589028) has the molecular formula C21H26ClN7O2 and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide
PubChem CID54589028
Molecular FormulaC21H26ClN7O2
Molecular Weight443.94 g/mol
Exact Mass443.18
IUPAC Name2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide
SMILESCCn1nc(CN(C)C)cc1Nc1cc(Nc2ccccc2C(=O)NOC)c(Cl)cn1
InChIInChI=1S/C21H26ClN7O2/c1-5-29-20(10-14(26-29)13-28(2)3)25-19-11-18(16(22)12-23-19)24-17-9-7-6-8-15(17)21(30)27-31-4/h6-12H,5,13H2,1-4H3,(H,27,30)(H2,23,24,25)
InChIKeyMWDUOYYZXPXIHA-UHFFFAOYSA-N
XLogP3.79
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 46214930
CID 46214930
CID 90367673
CID 90367673
CID 135564546
CID 135564546
CID 10647621
CID 10647621
CID 10718220
CID 10718220
CID 141731689
CID 141731689
CID 141731693
CID 141731693
CID 141731697
CID 141731697
CID 141731711
CID 141731711
CID 141731718
CID 141731718
CID 141731723
CID 141731723
CID 135402959
CID 135402959

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide?
The IUPAC name of 2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide (CID 54589028) is 2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide?
The canonical SMILES for 2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide is CCn1nc(CN(C)C)cc1Nc1cc(Nc2ccccc2C(=O)NOC)c(Cl)cn1.
What is the InChIKey of 2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide?
The InChIKey is MWDUOYYZXPXIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2/c1-5-29-20(10-14(26-29)13-28(2)3)25-19-11-18(16(22)12-23-19)24-17-9-7-6-8-15(17)21(30)27-31-4/h6-12H,5,13H2,1-4H3,(H,27,30)(H2,23,24,25).
What are the key properties of 2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide?
2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide has a molecular weight of 443.94 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[3-[(dimethylamino)methyl]-1-ethylpyrazol-5-yl]amino]-4-pyridinyl]amino]-N-methoxybenzamide is sourced from PubChem (CID 54589028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).