ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate

C23H30N4O3 — CID 91350688

IUPACethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(n2ccc3c2NC(C)N=C3Oc2cccnc2C)CC1
InChIInChI=1S/C23H30N4O3/c1-4-29-21(28)14-17-7-9-18(10-8-17)27-13-11-19-22(27)25-16(3)26-23(19)30-20-6-5-12-24-15(20)2/h5-6,11-13,16-18,25H,4,7-10,14H2,1-3H3
InChIKeyOVSJRPLXLVCOLL-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.47
Rot. Bonds5

About ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate

ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate (PubChem CID 91350688) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate
PubChem CID91350688
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nameethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(n2ccc3c2NC(C)N=C3Oc2cccnc2C)CC1
InChIInChI=1S/C23H30N4O3/c1-4-29-21(28)14-17-7-9-18(10-8-17)27-13-11-19-22(27)25-16(3)26-23(19)30-20-6-5-12-24-15(20)2/h5-6,11-13,16-18,25H,4,7-10,14H2,1-3H3
InChIKeyOVSJRPLXLVCOLL-UHFFFAOYSA-N
XLogP4.47
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate (CID 91350688) is ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate is CCOC(=O)CC1CCC(n2ccc3c2NC(C)N=C3Oc2cccnc2C)CC1.
What is the InChIKey of ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate?
The InChIKey is OVSJRPLXLVCOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-4-29-21(28)14-17-7-9-18(10-8-17)27-13-11-19-22(27)25-16(3)26-23(19)30-20-6-5-12-24-15(20)2/h5-6,11-13,16-18,25H,4,7-10,14H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate?
ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate has a molecular weight of 410.52 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-methyl-4-[(2-methyl-3-pyridinyl)oxy]-1,2-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetate is sourced from PubChem (CID 91350688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).