[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone

C23H28N8O2 — CID 56650206

IUPAC[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cn(C)cn5)C4)c3C2)cc1C
InChIInChI=1S/C23H28N8O2/c1-15-8-17(9-24-22(15)33-3)30-7-5-19-18(11-30)21(26-13-25-19)28-16-4-6-31(10-16)23(32)20-12-29(2)14-27-20/h8-9,12-14,16H,4-7,10-11H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyYREZRUIJVAWUSX-INIZCTEOSA-N
MW448.53 g/mol
LogP1.81
Rot. Bonds5

About [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone

[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone (PubChem CID 56650206) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
PubChem CID56650206
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cn(C)cn5)C4)c3C2)cc1C
InChIInChI=1S/C23H28N8O2/c1-15-8-17(9-24-22(15)33-3)30-7-5-19-18(11-30)21(26-13-25-19)28-16-4-6-31(10-16)23(32)20-12-29(2)14-27-20/h8-9,12-14,16H,4-7,10-11H2,1-3H3,(H,25,26,28)/t16-/m0/s1
InChIKeyYREZRUIJVAWUSX-INIZCTEOSA-N
XLogP1.81
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone (CID 56650206) is [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone is COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cn(C)cn5)C4)c3C2)cc1C.
What is the InChIKey of [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The InChIKey is YREZRUIJVAWUSX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-15-8-17(9-24-22(15)33-3)30-7-5-19-18(11-30)21(26-13-25-19)28-16-4-6-31(10-16)23(32)20-12-29(2)14-27-20/h8-9,12-14,16H,4-7,10-11H2,1-3H3,(H,25,26,28)/t16-/m0/s1.
What are the key properties of [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone?
[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone has a molecular weight of 448.53 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 56650206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).