N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide

C22H24N8O2 — CID 68875184

IUPACN-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)c1
InChIInChI=1S/C22H24N8O2/c1-14-10-18(32-30-14)13-25-22-24-9-8-19(27-22)26-20-12-17(28-29-20)7-6-15-4-3-5-16(11-15)21(31)23-2/h3-5,8-12H,6-7,13H2,1-2H3,(H,23,31)(H3,24,25,26,27,28,29)
InChIKeyGOJDQPMDKDZDRP-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.00
Rot. Bonds9

About N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide

N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide (PubChem CID 68875184) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide
PubChem CID68875184
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC NameN-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)c1
InChIInChI=1S/C22H24N8O2/c1-14-10-18(32-30-14)13-25-22-24-9-8-19(27-22)26-20-12-17(28-29-20)7-6-15-4-3-5-16(11-15)21(31)23-2/h3-5,8-12H,6-7,13H2,1-2H3,(H,23,31)(H3,24,25,26,27,28,29)
InChIKeyGOJDQPMDKDZDRP-UHFFFAOYSA-N
XLogP3.00
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide?
The IUPAC name of N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide (CID 68875184) is N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide?
The canonical SMILES for N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide is CNC(=O)c1cccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)c1.
What is the InChIKey of N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide?
The InChIKey is GOJDQPMDKDZDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-14-10-18(32-30-14)13-25-22-24-9-8-19(27-22)26-20-12-17(28-29-20)7-6-15-4-3-5-16(11-15)21(31)23-2/h3-5,8-12H,6-7,13H2,1-2H3,(H,23,31)(H3,24,25,26,27,28,29).
What are the key properties of N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide?
N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide has a molecular weight of 432.49 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 68875184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).