3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile

C22H19N7OS — CID 15948267

IUPAC3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C2CN(c3cncnc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C22H19N7OS/c1-28-20(30)18-10-29(17-8-25-13-26-9-17)12-22(18,27-21(28)24)19-6-16(11-31-19)15-4-2-3-14(5-15)7-23/h2-6,8-9,11,13,18H,10,12H2,1H3,(H2,24,27)/t18?,22-/m0/s1
InChIKeyYEBJJTQJXAIQKP-YSYXNDDBSA-N
MW429.51 g/mol
LogP2.20
Rot. Bonds3

About 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile

3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (PubChem CID 15948267) has the molecular formula C22H19N7OS and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
PubChem CID15948267
Molecular FormulaC22H19N7OS
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C2CN(c3cncnc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C22H19N7OS/c1-28-20(30)18-10-29(17-8-25-13-26-9-17)12-22(18,27-21(28)24)19-6-16(11-31-19)15-4-2-3-14(5-15)7-23/h2-6,8-9,11,13,18H,10,12H2,1H3,(H2,24,27)/t18?,22-/m0/s1
InChIKeyYEBJJTQJXAIQKP-YSYXNDDBSA-N
XLogP2.20
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile (CID 15948267) is 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C2CN(c3cncnc3)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
The InChIKey is YEBJJTQJXAIQKP-YSYXNDDBSA-N. The full InChI is InChI=1S/C22H19N7OS/c1-28-20(30)18-10-29(17-8-25-13-26-9-17)12-22(18,27-21(28)24)19-6-16(11-31-19)15-4-2-3-14(5-15)7-23/h2-6,8-9,11,13,18H,10,12H2,1H3,(H2,24,27)/t18?,22-/m0/s1.
What are the key properties of 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile?
3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile has a molecular weight of 429.51 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-5-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 15948267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).