methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate

C17H25N5O2 — CID 146145682

IUPACmethyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCNC1(CNc2ncnc3c2cc(C(=O)OC)n3C)CCCCC1
InChIInChI=1S/C17H25N5O2/c1-18-17(7-5-4-6-8-17)10-19-14-12-9-13(16(23)24-3)22(2)15(12)21-11-20-14/h9,11,18H,4-8,10H2,1-3H3,(H,19,20,21)
InChIKeyJEQVUFFYFBQQKA-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.09
Rot. Bonds5

About methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate

methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 146145682) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID146145682
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Namemethyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCNC1(CNc2ncnc3c2cc(C(=O)OC)n3C)CCCCC1
InChIInChI=1S/C17H25N5O2/c1-18-17(7-5-4-6-8-17)10-19-14-12-9-13(16(23)24-3)22(2)15(12)21-11-20-14/h9,11,18H,4-8,10H2,1-3H3,(H,19,20,21)
InChIKeyJEQVUFFYFBQQKA-UHFFFAOYSA-N
XLogP2.09
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 146145682) is methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate is CNC1(CNc2ncnc3c2cc(C(=O)OC)n3C)CCCCC1.
What is the InChIKey of methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JEQVUFFYFBQQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-18-17(7-5-4-6-8-17)10-19-14-12-9-13(16(23)24-3)22(2)15(12)21-11-20-14/h9,11,18H,4-8,10H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate?
methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-4-[[1-(methylamino)cyclohexyl]methylamino]pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 146145682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).