methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate

C30H34Cl2N6O3 — CID 171498927

IUPACmethyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(Cc2cc(Oc3cnc(N4C[C@@H]5CN(C)[C@@H]5C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C30H34Cl2N6O3/c1-36-16-22-17-38(18-27(22)36)30-33-13-25(14-34-30)41-28-8-20(7-26(35-28)21-10-23(31)12-24(32)11-21)15-37-5-3-19(4-6-37)9-29(39)40-2/h7-8,10-14,19,22,27H,3-6,9,15-18H2,1-2H3/t22-,27+/m0/s1
InChIKeyKBEUHFCMSXGOSP-WXVAWEFUSA-N
MW597.55 g/mol
LogP5.16
Rot. Bonds8

About methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate

methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate (PubChem CID 171498927) has the molecular formula C30H34Cl2N6O3 and a molecular weight of 597.55 g/mol. Its IUPAC name is methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
PubChem CID171498927
Molecular FormulaC30H34Cl2N6O3
Molecular Weight597.55 g/mol
Exact Mass596.21
IUPAC Namemethyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(Cc2cc(Oc3cnc(N4C[C@@H]5CN(C)[C@@H]5C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C30H34Cl2N6O3/c1-36-16-22-17-38(18-27(22)36)30-33-13-25(14-34-30)41-28-8-20(7-26(35-28)21-10-23(31)12-24(32)11-21)15-37-5-3-19(4-6-37)9-29(39)40-2/h7-8,10-14,19,22,27H,3-6,9,15-18H2,1-2H3/t22-,27+/m0/s1
InChIKeyKBEUHFCMSXGOSP-WXVAWEFUSA-N
XLogP5.16
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241612
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1R,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate;dihydrochloride
CID 171498480
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-(2-piperazin-1-ylpyrimidin-5-yl)oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241611
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241541
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(4-hydroxybutan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241839
methyl 2-[1-[[2-[2-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 171498636
2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 146241338
tert-butyl (2S)-4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 153361732
2-[1-[[2-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 171498999
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-3,8-diazabicyclo[4.2.1]nonan-3-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 146251882
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 171498998
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 146241771

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate (CID 171498927) is methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(Cc2cc(Oc3cnc(N4C[C@@H]5CN(C)[C@@H]5C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?
The InChIKey is KBEUHFCMSXGOSP-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H34Cl2N6O3/c1-36-16-22-17-38(18-27(22)36)30-33-13-25(14-34-30)41-28-8-20(7-26(35-28)21-10-23(31)12-24(32)11-21)15-37-5-3-19(4-6-37)9-29(39)40-2/h7-8,10-14,19,22,27H,3-6,9,15-18H2,1-2H3/t22-,27+/m0/s1.
What are the key properties of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate has a molecular weight of 597.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 171498927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).