3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

C21H21N7O — CID 52942251

IUPAC3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nccc(N(C)c3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C21H21N7O/c1-27(2)20(29)14-6-4-7-15(12-14)24-21-22-11-10-19(25-21)28(3)18-9-5-8-17-16(18)13-23-26-17/h4-13H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyAXNPQTPNOPBAQE-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.57
Rot. Bonds5

About 3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (PubChem CID 52942251) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
PubChem CID52942251
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nccc(N(C)c3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C21H21N7O/c1-27(2)20(29)14-6-4-7-15(12-14)24-21-22-11-10-19(25-21)28(3)18-9-5-8-17-16(18)13-23-26-17/h4-13H,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyAXNPQTPNOPBAQE-UHFFFAOYSA-N
XLogP3.57
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (CID 52942251) is 3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2nccc(N(C)c3cccc4[nH]ncc34)n2)c1.
What is the InChIKey of 3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is AXNPQTPNOPBAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-27(2)20(29)14-6-4-7-15(12-14)24-21-22-11-10-19(25-21)28(3)18-9-5-8-17-16(18)13-23-26-17/h4-13H,1-3H3,(H,23,26)(H,22,24,25).
What are the key properties of 3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 387.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1H-indazol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 52942251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).