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

C28H37F2N5O2 — CID 163200245

IUPAC[(6R)-2-[[4-(difluoromethoxy)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(OC(F)F)CC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C28H37F2N5O2/c1-18-14-20-15-31-28(32-21-8-10-22(11-9-21)37-27(29)30)33-25(20)17-35(18)26(36)23-12-13-34(2)16-24(23)19-6-4-3-5-7-19/h3-7,15,18,21-24,27H,8-14,16-17H2,1-2H3,(H,31,32,33)/t18-,21?,22?,23+,24-/m1/s1
InChIKeyDURIQOPETKUDHV-MZSLMPPXSA-N
MW513.63 g/mol
LogP4.45
Rot. Bonds6

About [(6R)-2-[[4-(difluoromethoxy)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-(difluoromethoxy)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 163200245) has the molecular formula C28H37F2N5O2 and a molecular weight of 513.63 g/mol. Its IUPAC name is [(6R)-2-[[4-(difluoromethoxy)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-(difluoromethoxy)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 CID163200245
Molecular FormulaC28H37F2N5O2
Molecular Weight513.63 g/mol
Exact Mass513.29
IUPAC Name[(6R)-2-[[4-(difluoromethoxy)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(OC(F)F)CC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1
InChIInChI=1S/C28H37F2N5O2/c1-18-14-20-15-31-28(32-21-8-10-22(11-9-21)37-27(29)30)33-25(20)17-35(18)26(36)23-12-13-34(2)16-24(23)19-6-4-3-5-7-19/h3-7,15,18,21-24,27H,8-14,16-17H2,1-2H3,(H,31,32,33)/t18-,21?,22?,23+,24-/m1/s1
InChIKeyDURIQOPETKUDHV-MZSLMPPXSA-N
XLogP4.45
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R)-2-[[4-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)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 163200245) is [(6R)-2-[[4-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)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(OC(F)F)CC3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1.
What is the InChIKey of [(6R)-2-[[4-(difluoromethoxy)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 DURIQOPETKUDHV-MZSLMPPXSA-N. The full InChI is InChI=1S/C28H37F2N5O2/c1-18-14-20-15-31-28(32-21-8-10-22(11-9-21)37-27(29)30)33-25(20)17-35(18)26(36)23-12-13-34(2)16-24(23)19-6-4-3-5-7-19/h3-7,15,18,21-24,27H,8-14,16-17H2,1-2H3,(H,31,32,33)/t18-,21?,22?,23+,24-/m1/s1.
What are the key properties of [(6R)-2-[[4-(difluoromethoxy)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-(difluoromethoxy)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 513.63 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2-[[4-(difluoromethoxy)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 163200245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).