methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate

C22H27N7O3 — CID 90654764

IUPACmethyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3C[C@@H](C)O[C@@H](C)C3)n2)cc1
InChIInChI=1S/C22H27N7O3/c1-13-9-19(28-27-13)24-18-10-20(29-11-14(2)32-15(3)12-29)26-22(25-18)23-17-7-5-16(6-8-17)21(30)31-4/h5-10,14-15H,11-12H2,1-4H3,(H3,23,24,25,26,27,28)/t14-,15+
InChIKeyULOSYFUAOUGRRE-GASCZTMLSA-N
MW437.50 g/mol
LogP3.40
Rot. Bonds6

About methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate

methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate (PubChem CID 90654764) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
PubChem CID90654764
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Namemethyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3C[C@@H](C)O[C@@H](C)C3)n2)cc1
InChIInChI=1S/C22H27N7O3/c1-13-9-19(28-27-13)24-18-10-20(29-11-14(2)32-15(3)12-29)26-22(25-18)23-17-7-5-16(6-8-17)21(30)31-4/h5-10,14-15H,11-12H2,1-4H3,(H3,23,24,25,26,27,28)/t14-,15+
InChIKeyULOSYFUAOUGRRE-GASCZTMLSA-N
XLogP3.40
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate (CID 90654764) is methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3C[C@@H](C)O[C@@H](C)C3)n2)cc1.
What is the InChIKey of methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate?
The InChIKey is ULOSYFUAOUGRRE-GASCZTMLSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-13-9-19(28-27-13)24-18-10-20(29-11-14(2)32-15(3)12-29)26-22(25-18)23-17-7-5-16(6-8-17)21(30)31-4/h5-10,14-15H,11-12H2,1-4H3,(H3,23,24,25,26,27,28)/t14-,15+.
What are the key properties of methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 437.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 90654764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).