[(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone

C31H43N5O2 — CID 163200191

IUPAC[(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCC(OCC4CC4)CC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C31H43N5O2/c1-21-16-24-17-32-31(33-25-10-12-26(13-11-25)38-20-22-8-9-22)34-29(24)19-36(21)30(37)27-14-15-35(2)18-28(27)23-6-4-3-5-7-23/h3-7,17,21-22,25-28H,8-16,18-20H2,1-2H3,(H,32,33,34)/t21-,25?,26?,27+,28-/m1/s1
InChIKeyPZTCHBKEJNASPY-GSCVXBCHSA-N
MW517.72 g/mol
LogP4.64
Rot. Bonds7

About [(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone

[(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (PubChem CID 163200191) has the molecular formula C31H43N5O2 and a molecular weight of 517.72 g/mol. Its IUPAC name is [(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
PubChem CID163200191
Molecular FormulaC31H43N5O2
Molecular Weight517.72 g/mol
Exact Mass517.34
IUPAC Name[(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
SMILESC[C@@H]1Cc2cnc(NC3CCC(OCC4CC4)CC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C31H43N5O2/c1-21-16-24-17-32-31(33-25-10-12-26(13-11-25)38-20-22-8-9-22)34-29(24)19-36(21)30(37)27-14-15-35(2)18-28(27)23-6-4-3-5-7-23/h3-7,17,21-22,25-28H,8-16,18-20H2,1-2H3,(H,32,33,34)/t21-,25?,26?,27+,28-/m1/s1
InChIKeyPZTCHBKEJNASPY-GSCVXBCHSA-N
XLogP4.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The IUPAC name of [(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (CID 163200191) is [(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone.
What is the SMILES notation for [(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The canonical SMILES for [(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone is C[C@@H]1Cc2cnc(NC3CCC(OCC4CC4)CC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
The InChIKey is PZTCHBKEJNASPY-GSCVXBCHSA-N. The full InChI is InChI=1S/C31H43N5O2/c1-21-16-24-17-32-31(33-25-10-12-26(13-11-25)38-20-22-8-9-22)34-29(24)19-36(21)30(37)27-14-15-35(2)18-28(27)23-6-4-3-5-7-23/h3-7,17,21-22,25-28H,8-16,18-20H2,1-2H3,(H,32,33,34)/t21-,25?,26?,27+,28-/m1/s1.
What are the key properties of [(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone?
[(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone has a molecular weight of 517.72 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone is sourced from PubChem (CID 163200191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).