2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one

C20H22N6O3 — CID 167204140

IUPAC2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC1(C)NC(=O)c2ccc(Nc3cc(N)c(C4=NC5(CCOC5)CO4)cn3)nc21
InChIInChI=1S/C20H22N6O3/c1-19(2)16-11(17(27)25-19)3-4-14(24-16)23-15-7-13(21)12(8-22-15)18-26-20(10-29-18)5-6-28-9-20/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,25,27)(H3,21,22,23,24)
InChIKeySBNBDOADWGAPDO-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.72
Rot. Bonds3

About 2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one

2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 167204140) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID167204140
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC1(C)NC(=O)c2ccc(Nc3cc(N)c(C4=NC5(CCOC5)CO4)cn3)nc21
InChIInChI=1S/C20H22N6O3/c1-19(2)16-11(17(27)25-19)3-4-14(24-16)23-15-7-13(21)12(8-22-15)18-26-20(10-29-18)5-6-28-9-20/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,25,27)(H3,21,22,23,24)
InChIKeySBNBDOADWGAPDO-UHFFFAOYSA-N
XLogP1.72
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one (CID 167204140) is 2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one is CC1(C)NC(=O)c2ccc(Nc3cc(N)c(C4=NC5(CCOC5)CO4)cn3)nc21.
What is the InChIKey of 2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SBNBDOADWGAPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-19(2)16-11(17(27)25-19)3-4-14(24-16)23-15-7-13(21)12(8-22-15)18-26-20(10-29-18)5-6-28-9-20/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,25,27)(H3,21,22,23,24).
What are the key properties of 2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one?
2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 394.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3,7-dioxa-1-azaspiro[4.4]non-1-en-2-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 167204140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).