[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone

C25H34N6O2 — CID 163200344

IUPAC[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)N1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H34N6O2/c1-18-14-20-15-26-24(27-21-8-12-33-13-9-21)28-22(20)16-31(18)25(32)30-11-10-29(2)17-23(30)19-6-4-3-5-7-19/h3-7,15,18,21,23H,8-14,16-17H2,1-2H3,(H,26,27,28)/t18-,23-/m1/s1
InChIKeyVCDXKVSUQVNUPB-WZONZLPQSA-N
MW450.59 g/mol
LogP2.92
Rot. Bonds3

About [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone

[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (PubChem CID 163200344) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
PubChem CID163200344
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)N1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H34N6O2/c1-18-14-20-15-26-24(27-21-8-12-33-13-9-21)28-22(20)16-31(18)25(32)30-11-10-29(2)17-23(30)19-6-4-3-5-7-19/h3-7,15,18,21,23H,8-14,16-17H2,1-2H3,(H,26,27,28)/t18-,23-/m1/s1
InChIKeyVCDXKVSUQVNUPB-WZONZLPQSA-N
XLogP2.92
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
The IUPAC name of [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (CID 163200344) is [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone.
What is the SMILES notation for [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
The canonical SMILES for [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone is C[C@@H]1Cc2cnc(NC3CCOCC3)nc2CN1C(=O)N1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
The InChIKey is VCDXKVSUQVNUPB-WZONZLPQSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-18-14-20-15-26-24(27-21-8-12-33-13-9-21)28-22(20)16-31(18)25(32)30-11-10-29(2)17-23(30)19-6-4-3-5-7-19/h3-7,15,18,21,23H,8-14,16-17H2,1-2H3,(H,26,27,28)/t18-,23-/m1/s1.
What are the key properties of [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?
[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone has a molecular weight of 450.59 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 163200344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).