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

C26H36N6O3 — CID 57495294

IUPAC(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOC(C)(C)C5)C4)c3C2)cc1C
InChIInChI=1S/C26H36N6O3/c1-17-11-20(13-27-24(17)34-4)31-9-6-22-21(15-31)23(29-16-28-22)30-19-5-8-32(14-19)25(33)18-7-10-35-26(2,3)12-18/h11,13,16,18-19H,5-10,12,14-15H2,1-4H3,(H,28,29,30)/t18?,19-/m0/s1
InChIKeyWGASOAUXIMIKKD-GGYWPGCISA-N
MW480.61 g/mol
LogP2.97
Rot. Bonds5

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

(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 57495294) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID57495294
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOC(C)(C)C5)C4)c3C2)cc1C
InChIInChI=1S/C26H36N6O3/c1-17-11-20(13-27-24(17)34-4)31-9-6-22-21(15-31)23(29-16-28-22)30-19-5-8-32(14-19)25(33)18-7-10-35-26(2,3)12-18/h11,13,16,18-19H,5-10,12,14-15H2,1-4H3,(H,28,29,30)/t18?,19-/m0/s1
InChIKeyWGASOAUXIMIKKD-GGYWPGCISA-N
XLogP2.97
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone (CID 57495294) is (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOC(C)(C)C5)C4)c3C2)cc1C.
What is the InChIKey of (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is WGASOAUXIMIKKD-GGYWPGCISA-N. The full InChI is InChI=1S/C26H36N6O3/c1-17-11-20(13-27-24(17)34-4)31-9-6-22-21(15-31)23(29-16-28-22)30-19-5-8-32(14-19)25(33)18-7-10-35-26(2,3)12-18/h11,13,16,18-19H,5-10,12,14-15H2,1-4H3,(H,28,29,30)/t18?,19-/m0/s1.
What are the key properties of (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone?
(2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 480.61 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyloxan-4-yl)-[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 57495294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).