[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone

C23H27N7O3 — CID 118537076

IUPAC[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnc(C)[nH]5)C4)c3C2)cc1C
InChIInChI=1S/C23H27N7O3/c1-14-8-16(9-25-21(14)32-3)29-7-5-19-18(12-29)22(27-13-26-19)33-17-4-6-30(11-17)23(31)20-10-24-15(2)28-20/h8-10,13,17H,4-7,11-12H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyJHCHGDBKTNCLRU-KRWDZBQOSA-N
MW449.52 g/mol
LogP2.08
Rot. Bonds5

About [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone

[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone (PubChem CID 118537076) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 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]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-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]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
PubChem CID118537076
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnc(C)[nH]5)C4)c3C2)cc1C
InChIInChI=1S/C23H27N7O3/c1-14-8-16(9-25-21(14)32-3)29-7-5-19-18(12-29)22(27-13-26-19)33-17-4-6-30(11-17)23(31)20-10-24-15(2)28-20/h8-10,13,17H,4-7,11-12H2,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyJHCHGDBKTNCLRU-KRWDZBQOSA-N
XLogP2.08
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-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]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-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]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone (CID 118537076) is [(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-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]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-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]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnc(C)[nH]5)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]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone?
The InChIKey is JHCHGDBKTNCLRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-14-8-16(9-25-21(14)32-3)29-7-5-19-18(12-29)22(27-13-26-19)33-17-4-6-30(11-17)23(31)20-10-24-15(2)28-20/h8-10,13,17H,4-7,11-12H2,1-3H3,(H,24,28)/t17-/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]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone?
[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone has a molecular weight of 449.52 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone is sourced from PubChem (CID 118537076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).