2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C19H30N6O — CID 133119359

IUPAC2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCN(C)c1nc2c(c(N(C)C)n1)CCN(C(=O)CN1C[C@H]3CC[C@@H]1C3)C2
InChIInChI=1S/C19H30N6O/c1-22(2)18-15-7-8-24(11-16(15)20-19(21-18)23(3)4)17(26)12-25-10-13-5-6-14(25)9-13/h13-14H,5-12H2,1-4H3/t13-,14+/m0/s1
InChIKeyNXEWDQALADOOGA-UONOGXRCSA-N
MW358.49 g/mol
LogP0.98
Rot. Bonds4

About 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 133119359) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID133119359
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCN(C)c1nc2c(c(N(C)C)n1)CCN(C(=O)CN1C[C@H]3CC[C@@H]1C3)C2
InChIInChI=1S/C19H30N6O/c1-22(2)18-15-7-8-24(11-16(15)20-19(21-18)23(3)4)17(26)12-25-10-13-5-6-14(25)9-13/h13-14H,5-12H2,1-4H3/t13-,14+/m0/s1
InChIKeyNXEWDQALADOOGA-UONOGXRCSA-N
XLogP0.98
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 133119359) is 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CN(C)c1nc2c(c(N(C)C)n1)CCN(C(=O)CN1C[C@H]3CC[C@@H]1C3)C2.
What is the InChIKey of 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is NXEWDQALADOOGA-UONOGXRCSA-N. The full InChI is InChI=1S/C19H30N6O/c1-22(2)18-15-7-8-24(11-16(15)20-19(21-18)23(3)4)17(26)12-25-10-13-5-6-14(25)9-13/h13-14H,5-12H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 358.49 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 133119359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).