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

C23H28F3N5O — CID 163200294

IUPAC[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NCc3ccccc3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C23H28F3N5O/c1-15-10-17-12-28-22(27-11-16-6-4-3-5-7-16)29-20(17)14-31(15)21(32)18-8-9-30(2)13-19(18)23(24,25)26/h3-7,12,15,18-19H,8-11,13-14H2,1-2H3,(H,27,28,29)/t15-,18+,19+/m1/s1
InChIKeySHZLKNLAGHGOPG-MNEFBYGVSA-N
MW447.51 g/mol
LogP3.49
Rot. Bonds4

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

[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone (PubChem CID 163200294) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone
PubChem CID163200294
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NCc3ccccc3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F
InChIInChI=1S/C23H28F3N5O/c1-15-10-17-12-28-22(27-11-16-6-4-3-5-7-16)29-20(17)14-31(15)21(32)18-8-9-30(2)13-19(18)23(24,25)26/h3-7,12,15,18-19H,8-11,13-14H2,1-2H3,(H,27,28,29)/t15-,18+,19+/m1/s1
InChIKeySHZLKNLAGHGOPG-MNEFBYGVSA-N
XLogP3.49
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone?
The IUPAC name of [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone (CID 163200294) is [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone?
The canonical SMILES for [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone is C[C@@H]1Cc2cnc(NCc3ccccc3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1C(F)(F)F.
What is the InChIKey of [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone?
The InChIKey is SHZLKNLAGHGOPG-MNEFBYGVSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-15-10-17-12-28-22(27-11-16-6-4-3-5-7-16)29-20(17)14-31(15)21(32)18-8-9-30(2)13-19(18)23(24,25)26/h3-7,12,15,18-19H,8-11,13-14H2,1-2H3,(H,27,28,29)/t15-,18+,19+/m1/s1.
What are the key properties of [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone?
[(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone has a molecular weight of 447.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R,4S)-1-methyl-3-(trifluoromethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 163200294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).