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

C30H34Cl2N6O3 — CID 171498636

IUPACmethyl 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
SMILESCOC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCC5CNCC54)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C30H34Cl2N6O3/c1-40-29(39)10-19-2-5-37(6-3-19)18-20-8-26(22-11-23(31)13-24(32)12-22)36-28(9-20)41-25-15-34-30(35-16-25)38-7-4-21-14-33-17-27(21)38/h8-9,11-13,15-16,19,21,27,33H,2-7,10,14,17-18H2,1H3
InChIKeyHFOOOZKGTIXNPS-UHFFFAOYSA-N
MW597.55 g/mol
LogP5.21
Rot. Bonds8

About 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

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 (PubChem CID 171498636) has the molecular formula C30H34Cl2N6O3 and a molecular weight of 597.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID171498636
Molecular FormulaC30H34Cl2N6O3
Molecular Weight597.55 g/mol
Exact Mass596.21
IUPAC Namemethyl 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
SMILESCOC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCC5CNCC54)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C30H34Cl2N6O3/c1-40-29(39)10-19-2-5-37(6-3-19)18-20-8-26(22-11-23(31)13-24(32)12-22)36-28(9-20)41-25-15-34-30(35-16-25)38-7-4-21-14-33-17-27(21)38/h8-9,11-13,15-16,19,21,27,33H,2-7,10,14,17-18H2,1H3
InChIKeyHFOOOZKGTIXNPS-UHFFFAOYSA-N
XLogP5.21
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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-[(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
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
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-(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-[[6-(1,4-diazepan-1-yl)-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241648
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 171498379
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1CCN(Cc2cc(Oc3cnc(N4CCC5CNCC54)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 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?
The InChIKey is HFOOOZKGTIXNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N6O3/c1-40-29(39)10-19-2-5-37(6-3-19)18-20-8-26(22-11-23(31)13-24(32)12-22)36-28(9-20)41-25-15-34-30(35-16-25)38-7-4-21-14-33-17-27(21)38/h8-9,11-13,15-16,19,21,27,33H,2-7,10,14,17-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 597.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171498636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).