3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

C17H22N6O — CID 153239646

IUPAC3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESCC1CNc2ncnc(N3CC[C@]4(C3)C(C)CN4C(=O)CC#N)c21
InChIInChI=1S/C17H22N6O/c1-11-7-19-15-14(11)16(21-10-20-15)22-6-4-17(9-22)12(2)8-23(17)13(24)3-5-18/h10-12H,3-4,6-9H2,1-2H3,(H,19,20,21)/t11?,12?,17-/m0/s1
InChIKeyWREVEDWANPQNRK-MFGLSYLJSA-N
MW326.40 g/mol
LogP1.35
Rot. Bonds2

About 3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (PubChem CID 153239646) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
PubChem CID153239646
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESCC1CNc2ncnc(N3CC[C@]4(C3)C(C)CN4C(=O)CC#N)c21
InChIInChI=1S/C17H22N6O/c1-11-7-19-15-14(11)16(21-10-20-15)22-6-4-17(9-22)12(2)8-23(17)13(24)3-5-18/h10-12H,3-4,6-9H2,1-2H3,(H,19,20,21)/t11?,12?,17-/m0/s1
InChIKeyWREVEDWANPQNRK-MFGLSYLJSA-N
XLogP1.35
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (CID 153239646) is 3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is CC1CNc2ncnc(N3CC[C@]4(C3)C(C)CN4C(=O)CC#N)c21.
What is the InChIKey of 3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The InChIKey is WREVEDWANPQNRK-MFGLSYLJSA-N. The full InChI is InChI=1S/C17H22N6O/c1-11-7-19-15-14(11)16(21-10-20-15)22-6-4-17(9-22)12(2)8-23(17)13(24)3-5-18/h10-12H,3-4,6-9H2,1-2H3,(H,19,20,21)/t11?,12?,17-/m0/s1.
What are the key properties of 3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile has a molecular weight of 326.40 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-3-methyl-7-(5-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 153239646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).