methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate

C21H24N4O3 — CID 171513283

IUPACmethyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1
InChIInChI=1S/C21H24N4O3/c1-25(12-14-6-8-28-9-7-14)20-17-11-18(24-19(17)22-13-23-20)15-4-3-5-16(10-15)21(26)27-2/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,22,23,24)
InChIKeyOBHQPSUABDLKKX-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.27
Rot. Bonds5

About methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate

methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate (PubChem CID 171513283) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
PubChem CID171513283
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namemethyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1
InChIInChI=1S/C21H24N4O3/c1-25(12-14-6-8-28-9-7-14)20-17-11-18(24-19(17)22-13-23-20)15-4-3-5-16(10-15)21(26)27-2/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,22,23,24)
InChIKeyOBHQPSUABDLKKX-UHFFFAOYSA-N
XLogP3.27
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The IUPAC name of methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate (CID 171513283) is methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate is COC(=O)c1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1.
What is the InChIKey of methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The InChIKey is OBHQPSUABDLKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-25(12-14-6-8-28-9-7-14)20-17-11-18(24-19(17)22-13-23-20)15-4-3-5-16(10-15)21(26)27-2/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate has a molecular weight of 380.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[methyl(oxan-4-ylmethyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 171513283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).