2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C20H29N7O3 — CID 122643141

IUPAC2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(N(N)C3CCOCC3)=NC2CN1C(=O)NCc1cc[nH]c(=O)c1
InChIInChI=1S/C20H29N7O3/c1-20(2)15-11-23-18(27(21)14-4-7-30-8-5-14)25-16(15)12-26(20)19(29)24-10-13-3-6-22-17(28)9-13/h3,6,9,11,14,16H,4-5,7-8,10,12,21H2,1-2H3,(H,22,28)(H,23,25)(H,24,29)
InChIKeyLRFAUDYCHGSSBJ-UHFFFAOYSA-N
MW415.50 g/mol
LogP0.25
Rot. Bonds3

About 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643141) has the molecular formula C20H29N7O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643141
Molecular FormulaC20H29N7O3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Name2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(N(N)C3CCOCC3)=NC2CN1C(=O)NCc1cc[nH]c(=O)c1
InChIInChI=1S/C20H29N7O3/c1-20(2)15-11-23-18(27(21)14-4-7-30-8-5-14)25-16(15)12-26(20)19(29)24-10-13-3-6-22-17(28)9-13/h3,6,9,11,14,16H,4-5,7-8,10,12,21H2,1-2H3,(H,22,28)(H,23,25)(H,24,29)
InChIKeyLRFAUDYCHGSSBJ-UHFFFAOYSA-N
XLogP0.25
TPSA128.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643141) is 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)C2=CNC(N(N)C3CCOCC3)=NC2CN1C(=O)NCc1cc[nH]c(=O)c1.
What is the InChIKey of 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is LRFAUDYCHGSSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3/c1-20(2)15-11-23-18(27(21)14-4-7-30-8-5-14)25-16(15)12-26(20)19(29)24-10-13-3-6-22-17(28)9-13/h3,6,9,11,14,16H,4-5,7-8,10,12,21H2,1-2H3,(H,22,28)(H,23,25)(H,24,29).
What are the key properties of 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(oxan-4-yl)amino]-5,5-dimethyl-N-[(2-oxo-1H-pyridin-4-yl)methyl]-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).